Sheet1

Formaldedo [ H2CO ]
HF_POPLE [ 6-31G]
HF_DUNNING [ cc_pVDZ]
HF_DUNNING [ cc_pVTZ]
MP2_POPLE [ 6-31G]
MP2_DUNNING [ cc_pVDZ]
MP2_DUNNING [ cc_pVTZ]
CISD_POPLE [ 6-31G]
CISD_DUNNING [ cc_pVDZ]
CISD_DUNNING [ cc_pVTZ]

XCARBONO
XCARBONO
XCARBONO
XCARBONO
XCARBONO
XCARBONO
XCARBONO
XCARBONO
XCARBONO

0,00000000
0,00000000
0,00000000
0,00000000
0,00000000
0,00000000
0,00000000
0,00000000
0,00000000

YCARBONO
YCARBONO
YCARBONO
YCARBONO
YCARBONO
YCARBONO
YCARBONO
YCARBONO
YCARBONO

HF_POPLE [ 6-31G]
HF_DUNNING [ cc_pVDZ]
HF_DUNNING [ cc_pVTZ]
MP2_POPLE [ 6-31G]
MP2_DUNNING [ cc_pVDZ]
MP2_DUNNING [ cc_pVTZ]
CISD_POPLE [ 6-31G]
CISD_DUNNING [ cc_pVDZ]
CISD_DUNNING [ cc_pVTZ]

XCARBONO
XCARBONO
XCARBONO
XCARBONO
XCARBONO
XCARBONO
XCARBONO
XCARBONO
XCARBONO

-0,07707988
-0,07707987
-0,07707989
-0,07707987
-0,07707992
-0,07707989
-0,07707987
-0,07707984
-0,07707983

YCARBONO
YCARBONO
YCARBONO
YCARBONO
YCARBONO
YCARBONO
YCARBONO
YCARBONO
YCARBONO

HF_POPLE [ 6-31G]
HF_DUNNING [ cc_pVDZ]
HF_DUNNING [ cc_pVTZ]
MP2_POPLE [ 6-31G]
MP2_DUNNING [ cc_pVDZ]
MP2_DUNNING [ cc_pVTZ]
CISD_POPLE [ 6-31G]
CISD_DUNNING [ cc_pVDZ]
CISD_DUNNING [ cc_pVTZ]

XCARBONO
XCARBONO
XCARBONO
XCARBONO
XCARBONO
XCARBONO
XCARBONO
XCARBONO
XCARBONO

-0,54200000
-0,54200000
-0,54200000
-0,54200000
-0,54200000
-0,54200000
-0,54200000
-0,54200000
-0,54200000

Acetona [ C3H60 ]
-0,00034217
-0,00034292
-0,00034122
-0,00034174
-0,00034019
-0,00034122
-0,00034407
-0,00033888
-0,00034121

cido Actico [ C2H402 ]

Formaldedo [ H2CO ]
HF_POPLE [ 6-31G]
1.2200000000
HF_DUNNING [ cc_pVDZ]
1.2200000000
HF_DUNNING [ cc_pVTZ]
1.2200000000
MP2_POPLE [ 6-31G]
1.2200000000
MP2_DUNNING [ cc_pVDZ] 1.2200000000
MP2_DUNNING [ cc_pVTZ] 1.2200000000
CISD_POPLE [ 6-31G]
1.2200000000
CISD_DUNNING [ cc_pVDZ] 1.2200000000
CISD_DUNNING [ cc_pVTZ] 1.2200000000

-0.06887368
-0.06887423
-0.06887712
-0.06887569
-0.06888095
-0.06888095
-0.06888095
-0.06888095
-0.06888095

0.0000000000
0.0000000000
0.0000000000
0.0000000000
0.0000000000
0.0000000000
0.0000000000
0.0000000000
0.0000000000

Page 1

YCARBONO
YCARBONO
YCARBONO
YCARBONO
YCARBONO
YCARBONO
YCARBONO
YCARBONO
YCARBONO

0.03440978
0.03441104
0.03441713
0.03441410
0.03441180
0.03441180
0.03441180
0.03441180
0.03441180

Acetona [ C3H60 ]
HF_POPLE [ 6-31G]
1.3299880631
HF_DUNNING [ cc_pVDZ]
1.3299880573
HF_DUNNING [ cc_pVTZ]
1.3299880603
MP2_POPLE [ 6-31G]
1.3299880621
MP2_DUNNING [ cc_pVDZ] 1.3299880630
MP2_DUNNING [ cc_pVTZ]
1.3299880603
CISD_POPLE [ 6-31G]
1.3299880693
CISD_DUNNING [ cc_pVDZ] 1.3299880591
CISD_DUNNING [ cc_pVTZ] 1.3299880671

Sheet1

o [ H2CO ]
XOXIGENIO
XOXIGENIO
XOXIGENIO
XOXIGENIO
XOXIGENIO
XOXIGENIO
XOXIGENIO
XOXIGENIO
XOXIGENIO

0,00000000
0,00000000
0,00000000
0,00000000
0,00000000
0,00000000
0,00000000
0,00000000
0,00000000

YOXIGENIO
YOXIGENIO
YOXIGENIO
YOXIGENIO
YOXIGENIO
YOXIGENIO
YOXIGENIO
YOXIGENIO
YOXIGENIO

0,67800000
0,67800000
0,67800000
0,67800000
0,67800000
0,67800000
0,67800000
0,67800000
0,67800000

XOXIGENIO
XOXIGENIO
XOXIGENIO
XOXIGENIO
XOXIGENIO
XOXIGENIO
XOXIGENIO
XOXIGENIO
XOXIGENIO

-1,40705481
-1,40705474
-1,40705489
-1,40705483
-1,40705500
-1,40705489
-1,40705466
-1,40705502
-1,40705484

YOXIGENIO
YOXIGENIO
YOXIGENIO
YOXIGENIO
YOXIGENIO
YOXIGENIO
YOXIGENIO
YOXIGENIO
YOXIGENIO

-0,00625263
-0,00626557
-0,00623527
-0,00624522
-0,00621678
-0,00623527
-0,00628735
-0,00619190
-0,00623455

C3H60 ]

o [ C2H402 ]
XOXIGENIO
XOXIGENIO
XOXIGENIO
XOXIGENIO
XOXIGENIO
XOXIGENIO
XOXIGENIO
XOXIGENIO
XOXIGENIO

0.0000000631
0.0000000573
0.0000000603
0.0000000621
0.0000000630
0.0000000603
0.0000000693
0.0000000591
0.0000000671

-0.15884054
-0.15886647
-0.15898157
-0.15892528
-0.15890606
-0.15890606
-0.15890606
-0.15890606
-0.15890606

YOXIGENIO
YOXIGENIO
YOXIGENIO
YOXIGENIO
YOXIGENIO
YOXIGENIO
YOXIGENIO
YOXIGENIO
YOXIGENIO

cido Actico [ C2H402 ]

HF_POPLE [ 6-31G]
1.3299880553
HF_DUNNING [ cc_pVDZ]
1.3299880580
HF_DUNNING [ cc_pVTZ]
1.3299880604
MP2_POPLE [ 6-31G]
1.3299880576
MP2_DUNNING [ cc_pVDZ] 1.3299880607
MP2_DUNNING [ cc_pVTZ]
1.3299880607
CISD_POPLE [ 6-31G]
1.3299880607
CISD_DUNNING [ cc_pVDZ] 1.3299880607
CISD_DUNNING [ cc_pVTZ] 1.3299880607

Page 2

-1.29012979
-1.29012682
-1.29011319
-1.29011991
-1.29012397
-1.29012397
-1.29012397
-1.29012397
-1.29012397

0.0000000553
0.0000000580
0.0000000604
0.0000000576
0.0000000607
0.0000000607
0.0000000607
0.0000000607
0.0000000607

Zcarbono
Zcarbono
Zcarbono
Zcarbono
Zcarbono
Zcarbono
Zcarbono
Zcarbono
Zcarbono

Sheet1
Distncia
#VALUE!
#VALUE!
#VALUE!
#VALUE!
#VALUE!
#VALUE!
#VALUE!
#VALUE!
#VALUE!

#VALUE!
#VALUE!
#VALUE!
#VALUE!
#VALUE!
#VALUE!
#VALUE!
#VALUE!
#VALUE!

0.03906080
0.03906055
0.03905949
0.03905994
0.03905208
0.03905208
0.03905208
0.03905208
0.03905208

Zoxigenio
Zoxigenio
Zoxigenio
Zoxigenio
Zoxigenio
Zoxigenio
Zoxigenio
Zoxigenio
Zoxigenio

0.11886756
0.11886712
0.11886463
0.11886571
0.11885631
0.11885631
0.11885631
0.11885631
0.11885631

1.3299880553
1.3299880580
1.3299880604
1.3299880576
1.3299880607
1.3299880607
1.3299880607
1.3299880607
1.3299880607

Page 3