trans-1-cyanoperfluoropropane
MP2/aug-cc-pVTZ optimized structure.
Approximate equilibrium bond lengths
are given in parentheses.
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=1.54701148 (1.5438)
B2=1.54719224 (1.5440)
B3=1.47493519 (1.4749)
B4=1.17062621 (1.1559)
B5=1.32859282 (1.3228)
B6=1.32859282 (1.3228)
B7=1.34380262 (1.3378)
B8=1.34380262 (1.3378)
B9=1.34540717 (1.3392)
B10=1.34540717 (1.3392)
B11=1.32955452 (1.3237)
A1=115.72337453
A2=109.84188252
A3=179.37871083
A4=110.62155477
A5=110.62155477
A6=108.06899437
A7=108.06899437
A8=109.40574398
A9=109.40574398
A10=108.39566255
D1=180.
D2=0.
D3=60.60266608
D4=-60.60266608
D5=120.91898575
D6=-120.91898575
D7=-59.50107925
D8=59.50107925
D9=180.
trans-1-cyanoperfluoropropane
MP2/6-311+G(d,p) optimized structure.
Approximate equilibrium bond lengths
are given in parentheses.
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=1.54664815 (1.5376)
B2=1.54766118 (1.5386)
B3=1.47614062 (1.4714)
B4=1.17519414 (1.1563)
B5=1.33036942 (1.3235)
B6=1.33036942 (1.3235)
B7=1.34634146 (1.3389)
B8=1.34634146 (1.3389)
B9=1.34791322 (1.3404)
B10=1.34791322 (1.3404)
B11=1.33140437 (1.3245)
A1=116.23868648
A2=110.01153121
A3=179.39462172
A4=110.59509624
A5=110.59509624
A6=107.96217366
A7=107.96217366
A8=109.37658267
A9=109.37658267
A10=108.37960255
D1=180.
D2=0.
D3=60.62531676
D4=-60.62531676
D5=121.01035649
D6=-121.01035649
D7=-59.45618619
D8=59.45618619
D9=180.
trans-1-cyanoperfluoropropane
MP2/6-311+G(d,p) optimized structure.
Approximate equilibrium bond lengths
are those given above for MP2/6-311+G(d,p).
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=1.54128877
B2=1.54187632
B3=1.47545868
B4=1.17012792
B5=1.33039535
B6=1.33039535
B7=1.34609918
B8=1.34609918
B9=1.34798057
B10=1.34798057
B11=1.33156549
A1=115.91804916
A2=110.02232501
A3=179.58284092
A4=110.54803455
A5=110.54803455
A6=107.9171486
A7=107.9171486
A8=109.29984369
A9=109.29984369
A10=108.31251996
D1=180.
D2=0.
D3=60.62113158
D4=-60.62113158
D5=120.82729155
D6=-120.82729155
D7=-59.51956452
D8=59.51956452
D9=180.