~re C-C and CCl bond lengths are given in parentheses
Gaussian .com file:
# B1LYP/GEN prop scf=tight
ClCH2-CH2PH2 I MP2/aug-cc-pVTZ opt str
0 1
Cl
C,1,R1
C,2,R2,1,A1
P,3,R3,2,A2,1,D1,0
H,2,R4,3,A3,4,D2,0
H,2,R5,3,A4,4,D3,0
H,3,R6,2,A5,1,D4,0
H,3,R7,2,A6,1,D5,0
H,4,R8,3,A7,2,D6,0
H,4,R9,3,A8,2,D7,0
Variables:
R1=1.79657723 (1.7933)
R2=1.50977175 (1.5082)
R3=1.86204187
R4=1.0870418
R5=1.0870418
R6=1.09069059
R7=1.09069059
R8=1.41533567
R9=1.41533567
A1=111.13115811
A2=113.73875843
A3=111.56828235
A4=111.56828235
A5=110.37972493
A6=110.37972493
A7=96.9695829
A8=96.9695829
D1=180.
D2=61.26659015
D3=-61.26659015
D4=59.06657059
D5=-59.06657059
D6=47.19476617
D7=-47.19476617
1 2 3 4 5 6 7 8 9 10 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
****
~re C-C and CCl bond lengths are given in parentheses
Cl
C,1,R1
C,2,R2,1,A1
P,3,R3,2,A2,1,D1,0
H,2,R4,3,A3,4,D2,0
H,2,R5,3,A4,4,D3,0
H,3,R6,2,A5,1,D4,0
H,3,R7,2,A6,1,D5,0
H,4,R8,3,A7,2,D6,0
H,4,R9,3,A8,2,D7,0
Variables:
R1=1.79074347 (1.7875)
R2=1.51319403 (1.5115)
R3=1.86935947
R4=1.0879969
R5=1.08756087
R6=1.08809014
R7=1.0906877
R8=1.41490263
R9=1.41309564
A1=110.9464396
A2=109.35784164
A3=111.71373567
A4=111.62134875
A5=110.33667196
A6=109.50619475
A7=97.03815358
A8=96.73144712
D1=-177.75442852
D2=63.63953512
D3=-58.80265418
D4=58.70310187
D5=-60.34863354
D6=-77.18017024
D7=-171.82552653
