cyclic CH2CH2CHBr MP2/6-31G(3d,3p) str
0 1
Br
C,1,B1
C,2,B2,1,A1
C,2,B3,1,A2,3,D1,0
H,2,B4,1,A3,3,D2,0
H,3,B5,2,A4,1,D3,0
H,4,B6,2,A5,1,D4,0
H,3,B7,2,A6,1,D5,0
H,4,B8,2,A7,1,D6,0
Variables:
B1=1.9012879
B2=1.49550643
B3=1.49550643
B4=1.07854891
B5=1.07962797
B6=1.07962797
B7=1.0802754
B8=1.0802754
A1=118.37280467
A2=118.37280467
A3=112.05076349
A4=117.19095297
A5=117.19095297
A6=117.6639
A7=117.6639
D1=-70.26128907
D2=144.86935546
D3=-1.3963992
D4=1.3963992
D5=143.28797027
D6=-143.28797027
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
3.00000000 1.00000000
P 1 1.00
0.750000000 1.00000000
P 1 1.00
0.187500000 1.00000000
****
Br
D 1 1.00 0.000000000000
0.1353000000D+01 0.1000000000D+01
D 1 1.00 0.000000000000
0.4510000000D+00 0.1000000000D+01
D 1 1.00 0.000000000000
0.1503333333D+00 0.1000000000D+01
F 1 1.00 0.000000000000
0.5600000000D+00 0.1000000000D+01
****
cyclic CH2CH2CHBr MP2/aug-cc-pVTZ str
0 1
Br
C,1,B1
C,2,B2,1,A1
C,2,B3,1,A2,3,D1,0
H,2,B4,1,A3,3,D2,0
H,3,B5,2,A4,1,D3,0
H,4,B6,2,A5,1,D4,0
H,3,B7,2,A6,1,D5,0
H,4,B8,2,A7,1,D6,0
Variables:
B1=1.89874861
B2=1.4947102
B3=1.4947102
B4=1.07798973
B5=1.07909566
B6=1.07909566
B7=1.07974197
B8=1.07974197
A1=118.84017903
A2=118.84017903
A3=111.66210635
A4=116.83553932
A5=116.83553932
A6=117.39231028
A7=117.39231028
D1=-70.60582063
D2=144.69708969
D3=-1.81228974
D4=1.81228974
D5=142.53011711
D6=-142.53011711
1,2,3,4,5,6,7,8,9,0
TZV
****
.
.
.
cyclic CH2CH2CHBr PBE1PBE/6-31G(3d,3p) str
0 1
Br
C,1,B1
C,2,B2,1,A1
C,2,B3,1,A2,3,D1,0
H,2,B4,1,A3,3,D2,0
H,3,B5,2,A4,1,D3,0
H,4,B6,2,A5,1,D4,0
H,3,B7,2,A6,1,D5,0
H,4,B8,2,A7,1,D6,0
Variables:
B1=1.89809922
B2=1.48943058
B3=1.48943058
B4=1.08216546
B5=1.08357137
B6=1.08357137
B7=1.08464248
B8=1.08464248
A1=118.79824709
A2=118.79824709
A3=111.18163144
A4=117.4526668
A5=117.4526668
A6=117.73841179
A7=117.73841179
D1=-70.46178308
D2=144.76910846
D3=-1.4383293
D4=1.4383293
D5=142.40180759
D6=-142.40180759
1,2,3,4,5,6,7,8,9,0
TZV
****
.
.
.
cyclic CH2CH2CHBr PBE1PBE/aug-cc-pVTZ str
0 1
Br
C,1,B1
C,2,B2,1,A1
C,2,B3,1,A2,3,D1,0
H,2,B4,1,A3,3,D2,0
H,3,B5,2,A4,1,D3,0
H,4,B6,2,A5,1,D4,0
H,3,B7,2,A6,1,D5,0
H,4,B8,2,A7,1,D6,0
Variables:
B1=1.91361396
B2=1.48748306
B3=1.48748306
B4=1.07989023
B5=1.08142342
B6=1.08142342
B7=1.08260285
B8=1.08260285
A1=119.79917281
A2=119.79917281
A3=110.29332088
A4=117.49192273
A5=117.49192273
A6=117.43844813
A7=117.43844813
D1=-71.28692361
D2=144.3565382
D3=-2.59096423
D4=2.59096423
D5=141.04980648
D6=-141.04980648
1,2,3,4,5,6,7,8,9,0
TZV
****
.
.
.