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


 


      -----------------------------------------------------







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







  CH24CHCN_zm.html

  Last modified: 24 Jan 2014