TABLE 4. Selected properties of methanol computed by Hartree Fock ab initio methods
                         
Hartree Fock Basis Geometrical values Vibrational values Thermodynamic values/Hartrees Dipole
Basis Sets Func's R(C-O)
/
A(C-O-H)
/degrees
R(O-H)
/
v(C-O)/cm-1
I(IR)
v(O-H)/cm-1
I(IR)
Ezp Eth Eth+e Ee moment
/Debye
  I(Raman) I(Raman)  
1 6-31G(d) 38 1.3994 109.5 0.9464

1189
77.4
8.9

4117.2
41
70.6

0.055332 0.05859 -114.976828 -115.035418 1.8651
2 6-31+G(d) 46 1.4015 110.4 0.9463

1178.3
108
9.2

4119.1
51.8
64.5

0.055193 0.055193 -114.982495 -115.037688 1.9985
3 6-31G(d,p) 50 1.3987 109.6 0.9462

1188.3
79
8.7

4193.9
42.4
68.7

0.05513 0.058398 -114.988312 -115.04671 1.8342
4 6-31++G(d) 50 1.4016 110.4 0.9465

1177.6
107
9.7

4116.4
49
68.7

0.055165 0.058444 -114.982681 -115.041125 1.9915
5 6-311+G(d) 56 1.3988 110.8 0.9393

1177.5
132.3
7.5

4176.1
32.4
69.4

0.055073 0.05835 -115.009983 -115.068333 2.0206
6 6-31+G(d,p) 58 1.4016 110.4 0.942

1176.5
107
9.7

4202.2
49
68.7

0.055165 0.058444 -114.982681 -115.041125 1.9915
7 6-31++G(d,p) 62 1.4012 110.6 0.942

1175.9
107.4
9.6

4200.7
54.9
66.3

0.054973 0.058269 -114.994245 -115.052514 1.9669
8 6-311++G(d,p) 72 1.4001 110 0.9396

1173
112
8.9

4192.9
57
62

0.054764 0.05806 -115.022448 -115.080508 1.9388
9 6-311++G(2d,2p) 94 1.4001 110.1 0.928

1155.0
87.2
0.2

4198.9
58.1
59.3

0.05482 0.058137 -115.027514 -115.085651 1.7959
10 6-311++G(3df,3pd) 150 1.3974 110.3 0.9383

1172.7
87.2
8.6

4184.5
55.2
61.3

0.054678 0.057992 -115.032575 -115.090567 1.7408
                         

 

TABLE 5 Comparison of experimental and calculated normal modes of methanol (cm-1) by three ab initio methods at two basis sets
Measured Calculated
HF/
6-31G(d)
 

 

shift

Calculated
MP2/
6-31G(d)
 

 

shift

Calculated
B3LYP/
6-31G(d)
 

 

shift

Calculated
HF/
6-311++G
3df,3pd)
 

 

shift

Calculated
MP2/
6-311++G
(3df,3pd)
 

 

shift

Calculated
B3LYP/
6-311++G
(3df,3pd)
 

 

shift

1 271.5 347.2 -75.7 356.6 -85.1 347.7 -76.2 302.7 -31.2 292.8 -21.3 285.3 -13.8
2 1033.5 1164.1 -130.6 1083.9 -50.4 1068.7 -35.2 1151.9 -118.4 1063.5 -30 1044.5 -11
3 1074.5 1189 -114.5 1113.1 -38.6 1097.9 -23.4 1172.7 -98.2 1093.9 -19.4 1077.9 -3.4
4 1145 1290.1 -145.1 1203.9 -58.9 1183.7 -38.7 1279.5 -134.5 1188.8 -43.8 1173 -28
5 1334 1507.1 -173.1 1418.5 -84.5 1400.6 -66.6 1478.3 -144.3 1372.5 -38.5 1366.2 -32.2
6 1454.5 1637.7 -183.2 1539.2 -84.7 1511.8 -57.3 1608.9 -154.4 1498 -43.5 1480.4 -25.9
7 1465 1651.7 -186.7 1565 -100 1524.9 -59.9 1620.6 -155.6 1524.9 -59.9 1497.4 -32.4
8 1473 1663.5 -190.5 1578.4 -105.4 1541.9 -68.9 1629.4 -156.4 1536.1 -63.1 1509.5 -36.5
9 2844.2 3184.5 -340.3 3074.9 -230.7 2995 -150.8 3140.4 -296.2 3052.7 -208.5 2924.2 -80
10 2970 3230.5 -260.5 3141.8 -171.8 3037 -67 3184.2 -214.2 3126.6 -156.6 3041.4 -71.4
11 2999 3305.2 -306.2 3221.7 -222.7 3130.7 -131.7 3247.5 -248.5 3186.1 -187.1 3111.4 -112.4
12 3756 4117.2 -361.2 3970.7 -214.7 3750.8 5.2 4184.5 -428.5 3909.8 -153.8 3846.2 -90.2
Average shift -205.6 -120.6 -64.2 -181.7 -85.5 -44.8

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