gauche n-Perfluoropropanenitrile C3F7CN
~re MP2/6-311+G(d,p) bond lengths
with MP2/6-311+G(d,p) angles.
0 1
C
C,1,B1
C,2,B2,1,A1
C,3,B3,2,A2,1,D1,0
N,4,B4,3,A3,2,D2,0
F,1,B5,2,A4,3,D3,0
F,1,B6,2,A5,3,D4,0
F,2,B7,1,A6,3,D5,0
F,2,B8,1,A7,3,D6,0
F,3,B9,2,A8,1,D7,0
F,3,B10,2,A9,1,D8,0
F,1,B11,2,A10,3,D9,0
Variables:
B1=1.5360
B2=1.5417
B3=1.4695
B4=1.1564
B5=1.3227
B6=1.3276
B7=1.3397
B8=1.3354
B9=1.3419
B10=1.3411
B11=1.3226
A1=115.962642
A2=113.3633798
A3=179.28340248
A4=110.76818894
A5=109.84234758
A6=108.07786668
A7=107.93457223
A8=106.80528947
A9=109.01073717
A10=108.96303234
D1=64.9776593
D2=113.12916965
D3=63.91257577
D4=-56.67680602
D5=120.66060446
D6=-121.18068134
D7=-174.93206721
D8=-57.98766049
D9=-176.10271274
gauche n-Perfluoropropanenitrile C3F7CN
~re MP2/6-311+G(d,p) bond lengths
with MP2/6-311+G(2d,p) angles.
0 1
C
C,1,B1
C,2,B2,1,A1
C,3,B3,2,A2,1,D1,0
N,4,B4,3,A3,2,D2,0
F,1,B5,2,A4,3,D3,0
F,1,B6,2,A5,3,D4,0
F,2,B7,1,A6,3,D5,0
F,2,B8,1,A7,3,D6,0
F,3,B9,2,A8,1,D7,0
F,3,B10,2,A9,1,D8,0
F,1,B11,2,A10,3,D9,0
Variables:
B1=1.5360
B2=1.5417
B3=1.4695
B4=1.1564
B5=1.3227
B6=1.3276
B7=1.3397
B8=1.3354
B9=1.3419
B10=1.3411
B11=1.3226
A1=115.59371817
A2=113.27418844
A3=178.85999503
A4=110.6650885
A5=109.82089311
A6=108.14557974
A7=107.8860145
A8=106.76049527
A9=109.01133677
A10=108.92902407
D1=67.44365882
D2=140.88099534
D3=66.28998796
D4=-54.30643574
D5=120.4971095
D6=-120.9713003
D7=-172.59934653
D8=-55.44926584
D9=-173.76701962