CH2ClPH2 Cs MP2/aug-cc-pVTZ opt structure.
Approximate re CCl bond length is shown
in parentheses.
0 1
Cl
C,1,R1
P,2,R2,1,A1
H,2,R3,1,A2,3,D1,0
H,2,R4,1,A3,3,D2,0
H,3,R5,2,A4,1,D3,0
H,3,R6,2,A5,1,D4,0
Variables:
R1=1.78649677 (1.7832)
R2=1.85177547
R3=1.08736152
R4=1.08736152
R5=1.41172112
R6=1.41172112
A1=115.6017769
A2=107.29206099
A3=107.29206099
A4=96.56076207
A5=96.56076207
D1=-121.78814537
D2=121.78814537
D3=-47.5267002
D4=47.5267002
1 2 3 4 5 6 7 0
TZV
****
Cl
D 1 1.00
3.00000000 1.00000000
D 1 1.00
0.750000000 1.00000000
D 1 1.00
0.187500000 1.00000000
F 1 1.00
0.700000000 1.00000000
****
C
D 1 1.00
2.50400000 1.00000000
D 1 1.00
0.626000000 1.00000000
D 1 1.00
0.156500000 1.00000000
F 1 1.00
0.800000000 1.00000000
****
P
D 1 1.00
2.20000000 1.00000000
D 1 1.00
0.550000000 1.00000000
D 1 1.00
0.137500000 1.00000000
F 1 1.00
0.450000000 1.00000000
****
H
P 1 1.00
1.500000000 1.00000000
P 1 1.00
0.375000000 1.00000000
****
CH2ClPH2 C1 MP2/aug-cc-pVTZ opt structure.
Approximate re CCl bond length is shown
in parentheses.
0 1
Cl
C,1,B1
P,2,B2,1,A1
H,2,B3,1,A2,3,D1,0
H,2,B4,1,A3,3,D2,0
H,3,B5,2,A4,1,D3,0
H,3,B6,2,A5,1,D4,0
Variables:
B1=1.7856809 (1.7824)
B2=1.86251678
B3=1.08466606
B4=1.08679449
B5=1.41701474
B6=1.41273649
A1=108.84644159
A2=107.37795431
A3=107.41234876
A4=95.398636
A5=95.90279284
D1=-123.27113507
D2=118.63966301
D3=-168.7871728
D4=-74.44522572
