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MP2/6-311++G(d,p) optimized structure
of cis-Formanilide
C
C,1,B1
C,2,B2,1,A1
C,3,B3,2,A2,1,D1,0
C,4,B4,3,A3,2,D2,0
C,5,B5,4,A4,3,D3,0
H,1,B6,2,A5,3,D4,0
H,2,B7,1,A6,6,D5,0
H,3,B8,2,A7,1,D6,0
H,4,B9,3,A8,2,D7,0
H,6,B10,5,A9,4,D8,0
N,5,B11,4,A10,3,D9,0
H,12,B12,5,A11,4,D10,0
C,12,B13,5,A12,4,D11,0
O,14,B14,12,A13,5,D12,0
H,14,B15,12,A14,5,D13,0
Variables:
B1=1.39946087
B2=1.40036893
B3=1.39764523
B4=1.40307465
B5=1.40339019
B6=1.08650865
B7=1.08604463
B8=1.08650397
B9=1.08744989
B10=1.08611133
B11=1.41289078
B12=1.01332579
B13=1.37462814
B14=1.21775479
B15=1.10306907
A1=119.61090064
A2=120.27537256
A3=120.01293969
A4=119.82175921
A5=120.11187563
A6=120.19560925
A7=120.18432448
A8=120.51189553
A9=119.87905838
A10=119.6817389
A11=118.95800213
A12=124.63884017
A13=124.10444957
A14=112.42128554
D1=0.94728281
D2=-1.18361029
D3=-0.58111057
D4=178.71311991
D5=-178.82760268
D6=-179.92545249
D7=177.85571127
D8=-176.46757435
D9=-179.22051304
D10=32.82716537
D11=-137.03020219
D12=177.96871945
D13=-1.73347716
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------------------------------------------------------------------- |
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B3LYP/6-311++G(d,p) optimized structure
of cis-Formanilide
C
C,1,B1
C,2,B2,1,A1
C,3,B3,2,A2,1,D1,0
C,4,B4,3,A3,2,D2,0
C,5,B5,4,A4,3,D3,0
H,1,B6,2,A5,3,D4,0
H,2,B7,1,A6,6,D5,0
H,3,B8,2,A7,1,D6,0
H,4,B9,3,A8,2,D7,0
H,6,B10,5,A9,4,D8,0
N,5,B11,4,A10,3,D9,0
H,12,B12,5,A11,4,D10,0
C,12,B13,5,A12,4,D11,0
O,14,B14,12,A13,5,D12,0
H,14,B15,12,A14,5,D13,0
Variables:
B1=1.39331336
B2=1.39412809
B3=1.39117096
B4=1.39972089
B5=1.39978104
B6=1.0840736
B7=1.08340124
B8=1.08404458
B9=1.08489927
B10=1.08272255
B11=1.41266806
B12=1.01229293
B13=1.37026402
B14=1.21285577
B15=1.10183619
A1=119.29749659
A2=120.43078625
A3=120.25597707
A4=119.36611865
A5=120.06119419
A6=120.34650786
A7=120.16004498
A8=120.15759738
A9=120.35262875
A10=119.00588098
A11=117.92166097
A12=127.007022
A13=123.80705202
A14=113.28101543
D1=1.00363522
D2=-0.91359966
D3=-0.41609692
D4=178.86420988
D5=-179.221287
D6=-179.67867139
D7=178.47843164
D8=-176.77800246
D9=-179.37824781
D10=24.62383142
D11=-148.58050761
D12=179.49033557
D13=0.12237211 |
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Formanilide_cis_zm.html |
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Last modified: 10 Jan 2011 |
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