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Benzyl Cyanide B3P86/6-31G(3d,3p) optimized structure.
C
C,1,R1
C,2,R2,1,A2
C,3,R3,2,A3,1,0.
C,4,R4,3,A4,1,0.
C,5,R5,4,A5,1,0.
C,2,R6,3,A6,1,180.
H,1,R7,6,A7,2,180.
H,3,R8,2,A8,1,180.
H,4,R9,3,A9,1,180.
H,5,R10,4,A10,1,180.
H,6,R11,5,A11,1,180.
H,7,R12,2,A12,1,D
H,7,R13,2,A13,1,-D
C,7,R14,2,A14,1,180.
N,15,R15,7,A15,1,180.
Variables:
R1=1.39523237
R2=1.39090397
R3=1.39159735
R4=1.38847297
R5=1.39137488
R6=1.51660576
R7=1.08645859
R8=1.08539694
R9=1.08479674
R10=1.08462252
R11=1.08483427
R12=1.09578217
R13=1.09578217
R14=1.45621137
R15=1.15559046
A2=119.30272515
A3=120.20187217
A4=120.31859194
A5=119.65305232
A6=122.30600481
A7=119.7683955
A8=119.74706662
A9=119.5403307
A10=120.19435929
A11=120.16553239
A12=110.09789099
A13=110.09789099
A14=114.45045311
A15=179.94836297
D=58.36690408 |
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