MP2/aug-cc-pVTZ opt structure
Approximate re bond lengths are given in parentheses.
C
C,1,B1
C,2,B2,1,A1
N,3,B3,2,A2,1,D1,0
H,2,B4,1,A3,3,D2,0
H,2,B5,1,A4,3,D3,0
F,1,B6,2,A5,3,D4,0
H,1,B7,2,A6,3,D5,0
H,1,B8,2,A7,3,D6,0
Variables:
B1=1.52156018 (1.5195)
B2=1.45826166 (1.4590)
B3=1.17036429 (1.1557)
B4=1.08934564
B5=1.08934564
B6=1.3866942 (1.3797)
B7=1.08857061
B8=1.08857061
A1=110.22165907
A2=177.82758554
A3=109.72718579
A4=109.72718579
A5=108.1670741
A6=111.11716874
A7=111.11716874
D1=0.
D2=120.60603398
D3=-120.60603398
D4=180.
D5=-61.22685151
D6=61.22685151
MP2/6-311+G(3df,3pd) opt structure
Approximate re bond lengths are given in parentheses.
C
C,1,B1
C,2,B2,1,A1
N,3,B3,2,A2,1,D1,0
H,2,B4,1,A3,3,D2,0
H,2,B5,1,A4,3,D3,0
F,1,B6,2,A5,3,D4,0
H,1,B7,2,A6,3,D5,0
H,1,B8,2,A7,3,D6,0
Variables:
B1=1.52129099 (1.5192)
B2=1.45836456 (1.4593)
B3=1.16897034 (1.1558)
B4=1.08861096
B5=1.08861096
B6=1.38186522 (1.3796)
B7=1.08785343
B8=1.08785343
A1=110.24202553
A2=177.87634878
A3=109.65176757
A4=109.65176757
A5=108.20304628
A6=111.04332455
A7=111.04332455
D1=0.
D2=120.61684538
D3=-120.61684538
D4=180.
D5=-61.20671172
D6=61.20671172