c-3-Chloropropene r(1) = MP2/aug-cc-pVTZ opt
r(2) = r(1) but with R2=1.4932, R3=1.3289, and
R6=1.7784
0 1
H
C,1,R1
C,2,R2,1,A3
C,2,R3,1,A4,3,180.,0
H,4,R4,2,A5,3,180.,0
H,4,R5,2,A6,3,0.,0
Cl,3,R6,2,A7,6,0.,0
H,3,R7,2,A8,6,-D,0
H,3,R7,2,A8,6,D,0
Variables:
R1=1.08558829
R2=1.49410171
R3=1.3326868
R4=1.08032755
R5=1.08027058
R6=1.78171136
R7=1.08903927
A3=113.71834187
A4=119.6349599
A5=120.33347724
A6=121.26042958
A7=113.92478813
A8=110.63459788
D=120.10399069
1,2,3,4,5,6,7,8,9,0
TZV
****
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
****
H
P 1 1.00
1.500000000 1.00000000
P 1 1.00
0.375000000 1.00000000
****
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-3-Chloropropene r(1) = MP2/6-311+G(3df,3pd) opt
r(2) = r(1) but with R2=1.4935, R3=1.3287, and
R6=1.7773
0 1
H
C,1,R1
C,2,R2,1,A3
C,2,R3,1,A4,3,180.,0
H,4,R4,2,A5,3,180.,0
H,4,R5,2,A6,3,0.,0
Cl,3,R6,2,A7,6,0.,0
H,3,R7,2,A8,6,-D,0
H,3,R7,2,A8,6,D,0
Variables:
R1=1.08548034
R2=1.49428918
R3=1.33160469
R4=1.07982622
R5=1.07980221
R6=1.77284276
R7=1.08833275
A3=113.65876258
A4=119.61585463
A5=120.36978898
A6=121.36693137
A7=114.27122452
A8=110.34632973
D=120.34253732
1,2,3,4,5,6,7,8,9,0
TZV
****
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
****
H
P 1 1.00
1.500000000 1.00000000
P 1 1.00
0.375000000 1.00000000
****
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
****