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B3P86/6-31G(3d,3p) optimized structure
of
equatorial cycnocyclopentane
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
H,2,B5,1,A4,5,D3,0
H,2,B6,1,A5,5,D4,0
H,3,B7,2,A6,1,D5,0
H,3,B8,2,A7,1,D6,0
H,4,B9,3,A8,2,D7,0
H,4,B10,3,A9,2,D8,0
H,5,B11,4,A10,3,D9,0
H,5,B12,4,A11,3,D10,0
H,1,B13,2,A12,3,D11,0
C,1,B14,2,A13,3,D12,0
N,15,B15,2,A14,1,D13,0
Variables:
B1=1.53830321
B2=1.53624287
B3=1.5499599
B4=1.53624287
B5=1.09118295
B6=1.09380248
B7=1.09148238
B8=1.09280773
B9=1.09148238
B10=1.09280773
B11=1.09380248
B12=1.09118295
B13=1.09703948
B14=1.45563033
B15=1.15637161
A1=103.65892214
A2=106.18669887
A3=106.18669887
A4=112.52382959
A5=108.70492429
A6=111.21957471
A7=110.32712651
A8=112.24132596
A9=110.36953676
A10=110.91588419
A11=113.5506393
A12=109.21292599
A13=113.88810352
A14=145.48324644
D1=-24.67145839
D2=0.
D3=163.13332579
D4=-77.99858042
D5=-147.04945909
D6=94.93526371
D7=-121.72761549
D8=119.57902655
D9=-91.8276885
D10=147.08026362
D11=-75.8988042
D12=163.82603366
D13=178.76099047
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-----------------------------------------------------
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B3P86/6-31G(3d,3p) optimized structure
of
axial cycnocyclopentane
C
C,1,B1
C,2,B2,1,A1
C,3,B3,2,A2,1,D1,0
C,1,B4,2,A3,3,D2,0
H,2,B5,1,A4,5,D3,0
H,2,B6,1,A5,5,D4,0
H,3,B7,2,A6,1,D5,0
H,3,B8,2,A7,1,D6,0
H,4,B9,3,A8,2,D7,0
H,4,B10,3,A9,2,D8,0
H,5,B11,1,A10,2,D9,0
H,5,B12,1,A11,2,D10,0
H,1,B13,2,A12,3,D11,0
C,1,B14,2,A13,3,D12,0
N,15,B15,5,A14,1,D13,0
Variables:
B1=1.54038783
B2=1.53713169
B3=1.54920875
B4=1.54038783
B5=1.09097431
B6=1.09403313
B7=1.09165455
B8=1.09210801
B9=1.09165455
B10=1.09210801
B11=1.09403313
B12=1.09097431
B13=1.09370926
B14=1.46196202
B15=1.15654925
A1=104.55736962
A2=106.07734079
A3=102.37705477
A4=112.85292062
A5=107.52413184
A6=111.25436263
A7=110.13960693
A8=112.38137308
A9=110.25604095
A10=107.52413184
A11=112.85292062
A12=112.19266958
A13=111.24597935
A14=144.07753211
D1=-24.12310804
D2=38.7980952
D3=162.50823437
D4=-79.00624081
D5=-146.62261658
D6=95.18251304
D7=-121.78137918
D8=119.22918929
D9=79.00624081
D10=-162.50823437
D11=159.27367128
D12=-80.10756662
D13=178.664367
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CH24CHCN_zm.html |
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Last modified: 24 Jan 2014 |
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