|
CF3CF2Cl MP2/aug-cc-pVTZ optimized structure.
~re bond lengths are given in parentheses.
Cl
C,1,B1
C,2,B2,1,A1
F,2,B3,1,A2,3,D1,0
F,2,B3,1,A2,3,-D1,0
F,3,B5,2,A4,1,D3,0
F,3,B5,2,A4,1,-D3,0
F,3,B7,2,A6,1,D5,0
Variables:
B1=1.74996178 (1.7467)
B2=1.54671336 (1.5435)
B3=1.33714287 (1.3311)
B5=1.32848999 (1.3227)
B7=1.33121509 (1.3253)
A1=111.01283598
A2=110.18599976
A4=110.3120965
A6=109.06450889
D1=-120.15307868
D3=-60.43570676
D5=180. |
|
|