eq Tropane  B3P86/6-31G(3d,3p) opt structure
 
 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
 C,6,B6,5,A5,4,D4,0
 N,5,B7,4,A6,3,D5,0
 H,1,B8,8,A7,5,D6,0
 H,5,B9,4,A8,3,D7,0
 H,2,B10,1,A9,8,D8,0
 H,4,B11,3,A10,2,D9,0
 H,2,B12,1,A11,8,D10,0
 H,4,B13,3,A12,2,D11,0
 H,7,B14,6,A13,5,D12,0
 H,6,B15,5,A14,4,D13,0
 H,7,B16,6,A15,5,D14,0
 H,6,B17,5,A16,4,D15,0
 C,8,B18,5,A17,4,D16,0
 H,19,B19,8,A18,5,D17,0
 H,19,B20,8,A19,5,D18,0
 H,19,B21,8,A20,5,D19,0
 H,3,B22,2,A21,1,D20,0
 H,3,B23,2,A22,1,D21,0
      Variables:
 B1=1.52981519
 B2=1.53107975
 B3=1.53107975
 B4=1.52981519
 B5=1.5504979
 B6=1.54451674
 B7=1.47012216
 B8=1.09370077
 B9=1.09370077
 B10=1.09539744
 B11=1.09539744
 B12=1.09462744
 B13=1.09462744
 B14=1.09252052
 B15=1.09252052
 B16=1.09295053
 B17=1.09295053
 B18=1.45067119
 B19=1.09330439
 B20=1.10371732
 B21=1.09330439
 B22=1.09608601
 B23=1.09398018
 A1=110.93125204
 A2=111.54934204
 A3=110.93125204
 A4=111.96021708
 A5=103.70600093
 A6=107.36992774
 A7=109.62206979
 A8=109.9721675
 A9=110.22681439
 A10=110.24095803
 A11=107.77737322
 A12=110.15103733
 A13=111.1943072
 A14=110.72107223
 A15=112.71561931
 A16=111.82811186
 A17=113.08760911
 A18=109.31990562
 A19=114.76173949
 A20=109.31990562
 A21=109.19598703
 A22=110.45553847
 D1=-43.99088037
 D2=43.99088037
 D3=54.03993936
 D4=-89.61595259
 D5=-60.97618535
 D6=164.85704262
 D7=179.8109757
 D8=-176.6332198
 D9=166.37325602
 D10=-59.68548034
 D11=-75.25526222
 D12=-119.02421081
 D13=151.03533431
 D14=121.1313572
 D15=32.11022236
 D16=-162.75400013
 D17=-178.6287465
 D18=-57.42532207
 D19=63.77810236
 D20=76.79375855
 D21=-167.24353175
 
 
  tropane_eq_zm.html
  Last modified: 8 Aug 2010