# B1LYP/gen prop scf=tight

1-Chlorobutane GT  ~re  MP2/Pople
   MP2/6-311+G(d,p) angles

0 1
 C
 C,1,B1
 H,1,B2,2,A1
 H,1,B3,2,A2,3,D1,0
 C,2,B4,1,A3,3,D2,0
 H,2,B5,1,A4,5,D3,0
 H,2,B6,1,A5,5,D4,0
 C,5,B7,2,A6,1,D5,0
 H,5,B8,2,A7,1,D6,0
 H,5,B9,2,A8,1,D7,0
 H,8,B10,5,A9,2,D8,0
 H,8,B11,5,A10,2,D9,0
 H,8,B12,5,A11,2,D10,0
 Cl,1,B13,2,A12,5,D11,0
      Variables:
 B1=1.5123
 B2=1.088
 B3=1.089
 B4=1.5193
 B5=1.093
 B6=1.096
 B7=1.5204
 B8=1.094
 B9=1.092
 B10=1.090
 B11=1.091
 B12=1.091
 B13=1.7892
 A1=111.18916065
 A2=110.80155093
 A3=113.97624042
 A4=109.20447391
 A5=107.20778617
 A6=112.184144
 A7=108.88921471
 A8=109.30353049
 A9=111.26976872
 A10=110.69678114
 A11=110.91468722
 A12=111.59997743
 D1=-121.68500762
 D2=174.52107147
 D3=123.38358246
 D4=-120.85425784
 D5=-178.09668357
 D6=-56.50320393
 D7=59.8455372
 D8=-179.86834259
 D9=-59.82568615
 D10=59.92068545
 D11=-66.44137018

1,2,3,4,5,6,7,8,9,10,11,12,13,14
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   
****
H
 P   1  1.00
      1.500000000          1.00000000   
 P   1  1.00
      0.375000000          1.00000000   
****

 
 --------------------------------------------------------------
 
# B1LYP/gen prop scf=tight

1-Chlorobutane GT  ~re  MP2/Pople
   MP2/6-311+G(2d,p) angles

0 1
 C
 C,1,B1
 H,1,B2,2,A1
 H,1,B3,2,A2,3,D1,0
 C,2,B4,1,A3,3,D2,0
 H,2,B5,1,A4,5,D3,0
 H,2,B6,1,A5,5,D4,0
 C,5,B7,2,A6,1,D5,0
 H,5,B8,2,A7,1,D6,0
 H,5,B9,2,A8,1,D7,0
 H,8,B10,5,A9,2,D8,0
 H,8,B11,5,A10,2,D9,0
 H,8,B12,5,A11,2,D10,0
 Cl,1,B13,2,A12,5,D11,0
      Variables:
 B1=1.5123
 B2=1.088
 B3=1.089
 B4=1.5193
 B5=1.093
 B6=1.096
 B7=1.5204
 B8=1.094
 B9=1.092
 B10=1.090
 B11=1.091
 B12=1.091
 B13=1.7892
 A1=111.69721711
 A2=111.45551666
 A3=114.07893907
 A4=109.28074008
 A5=106.99185032
 A6=111.94392312
 A7=109.05259443
 A8=109.36140861
 A9=111.39658834
 A10=110.75494152
 A11=111.03141486
 A12=111.83626133
 D1=-122.36367076
 D2=175.87342275
 D3=123.67241381
 D4=-120.97201424
 D5=-177.81773642
 D6=-56.10711553
 D7=60.18122333
 D8=179.99838441
 D9=-59.9836578
 D10=59.73007939
 D11=-65.41112557

1,2,3,4,5,6,7,8,9,10,11,12,13,14
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   
****
H
 P   1  1.00
      1.500000000          1.00000000   
 P   1  1.00
      0.375000000          1.00000000   
****
 
  1ClnButane_GT_zm.html
  Last modified: 13 Jan 2008