methanol
units kJ
molecules 1
methanol 
nummols 1000
atoms   6
CT       12.0110    0.1450     1     0
OH       15.9990   -0.6830     1     1
HO        1.0080    0.4180     1     0
HC        1.0080    0.0400     1     0
HC        1.0080    0.0400     1     0
HC        1.0080    0.0400     1     0
constraints   5
1   2     1.410
1   4     1.090
1   5     1.090
1   6     1.090
2   3     0.945
angles   7
harm    4   1   5    138.0720  107.800
harm    4   1   6    138.0720  107.800
harm    5   1   6    138.0720  107.800
harm    1   2   3    230.1200  108.500
harm    2   1   4    146.4400  109.500
harm    2   1   5    146.4400  109.500
harm    2   1   6    146.4400  109.500
dihedrals   3
cos3    3   2   1   4      0.0000      0.0000      1.8828  0.50 0.50
cos3    3   2   1   5      0.0000      0.0000      1.8828  0.50 0.50
cos3    3   2   1   6      0.0000      0.0000      1.8828  0.50 0.50
finish
vdw  10
CT       CT        lj      0.276144  3.500000
CT       OH        lj      0.443188  3.304542
CT       HO        lj      0.000000  0.000000
CT       HC        lj      0.186176  2.958040
OH       OH        lj      0.711280  3.120000
OH       HO        lj      0.000000  0.000000
OH       HC        lj      0.298797  2.792848
HO       HO        lj      0.000000  0.000000
HO       HC        lj      0.000000  0.000000
HC       HC        lj      0.125520  2.500000
close    
