Perfluoro-1-Chlorobutane nearTT (aka "TT" and transoid)
~re C-C, CF, CCl bond lengths. MP2/6-311+G(d,p) angles
0 1
C
C,1,B1
F,1,B2,2,A1
F,1,B3,2,A2,3,D1,0
C,2,B4,1,A3,3,D2,0
F,2,B5,1,A4,5,D3,0
F,2,B6,1,A5,5,D4,0
C,5,B7,2,A6,1,D5,0
F,5,B8,2,A7,1,D6,0
F,5,B9,2,A8,1,D7,0
F,8,B10,5,A9,2,D8,0
F,8,B11,5,A10,2,D9,0
F,8,B12,5,A11,2,D10,0
Cl,1,B13,2,A12,5,D11,0
Variables:
B1=1.5417
B2=1.3319
B3=1.3345
B4=1.5431
B5=1.3393
B6=1.3371
B7=1.5404
B8=1.3375
B9=1.3390
B10=1.3251
B11=1.3229
B12=1.3253
B13=1.7497
A1=109.43344213
A2=108.80501508
A3=114.04781115
A4=107.96167909
A5=108.83357072
A6=114.09427112
A7=108.59080774
A8=110.03097325
A9=108.52747381
A10=110.92970566
A11=110.40699507
A12=110.17597844
D1=118.37832276
D2=-67.57942502
D3=121.44861086
D4=-120.36834026
D5=164.38530513
D6=-75.50220662
D7=43.6911802
D8=170.76943328
D9=-69.94214767
D10=51.36616835
D11=171.82062233
1,2,3,4,5,6,7,8,9,10,11,12,13,14,0
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
****
F
D 1 1.00
7.00000000 1.00000000
D 1 1.00
1.75000000 1.00000000
D 1 1.00
0.437500000 1.00000000
F 1 1.00
1.85000000 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
****
~re C-C, CF, CCl bond lengths. MP2/6-311+G(d,p) angles
Same as above, except MP2/6-311+G(2d,p) angles are
A1=109.2270868
A2=108.85877315
A3=113.72227981
A4=107.89472947
A5=108.8942436
A6=113.86913554
A7=108.54251648
A8=110.1610385
A9=108.56720269
A10=110.75587628
A11=110.39635069
A12=110.41842284
D1=118.45297952
D2=-68.60898764
D3=121.35102342
D4=-120.14082237
D5=164.03915321
D6=-76.07939984
D7=43.45996548
D8=169.99442294
D9=-70.68352817
D10=50.53577985
D11=170.85160122