Compare vibrational frequencies for two calculations
for CH3OHH2O (methanol water dimer)
A =
HF/6-31G*
B =
MP2/6-31G*
scale factors=0.8985, 0.943
| |
symmetry |
|
frequency (cm-1) |
|
reduced mass (amu) |
|
IR Intensity (km mol-1) |
|
Raman Activity (Å4/u) |
| mode number |
A |
B |
|
A |
B |
diff. |
ratio |
|
A |
B |
diff. |
ratio |
|
A |
B |
diff. |
ratio |
|
A |
B |
diff. |
ratio |
| 1 |
A' |
A' |
|
3657 |
3548 |
109.4 |
1.031 |
|
1.051 |
1.046 |
0.005 |
1.005 |
|
36.39 |
10.91 |
25.47 |
3.334 |
|
|
|
|
|
| 2 |
A' |
A' |
|
3642 |
3486 |
155.7 |
1.045 |
|
1.062 |
1.066 |
-0.004 |
0.996 |
|
311.63 |
372.68 |
-61.05 |
0.836 |
|
|
|
|
|
| 3 |
A' |
A' |
|
2952 |
3020 |
-67.9 |
0.978 |
|
1.098 |
1.100 |
-0.002 |
0.998 |
|
69.81 |
44.19 |
25.62 |
1.580 |
|
|
|
|
|
| 4 |
A' |
A' |
|
2852 |
2888 |
-35.9 |
0.988 |
|
1.037 |
1.035 |
0.002 |
1.002 |
|
72.22 |
62.11 |
10.11 |
1.163 |
|
|
|
|
|
| 5 |
A' |
A' |
|
1638 |
1631 |
6.7 |
1.004 |
|
1.082 |
1.082 |
-0.000 |
1.000 |
|
109.47 |
92.70 |
16.77 |
1.181 |
|
|
|
|
|
| 6 |
A' |
A' |
|
1497 |
1491 |
5.9 |
1.004 |
|
1.051 |
1.048 |
0.003 |
1.003 |
|
2.06 |
1.95 |
0.11 |
1.058 |
|
|
|
|
|
| 7 |
A' |
A' |
|
1473 |
1453 |
20.1 |
1.014 |
|
1.162 |
1.161 |
0.001 |
1.001 |
|
14.16 |
8.53 |
5.63 |
1.661 |
|
|
|
|
|
| 8 |
A' |
A' |
|
1400 |
1403 |
-3.3 |
0.998 |
|
1.238 |
1.195 |
0.043 |
1.036 |
|
64.22 |
50.96 |
13.26 |
1.260 |
|
|
|
|
|
| 9 |
A' |
A' |
|
1086 |
1084 |
1.9 |
1.002 |
|
1.175 |
1.174 |
0.001 |
1.000 |
|
10.87 |
12.81 |
-1.94 |
0.849 |
|
|
|
|
|
| 10 |
A' |
A' |
|
1078 |
1047 |
31.5 |
1.030 |
|
4.900 |
5.683 |
-0.782 |
0.862 |
|
126.48 |
96.10 |
30.38 |
1.316 |
|
|
|
|
|
| 11 |
A' |
A' |
|
240 |
293 |
-52.5 |
0.821 |
|
1.414 |
1.350 |
0.064 |
1.047 |
|
282.69 |
281.77 |
0.92 |
1.003 |
|
|
|
|
|
| 12 |
A' |
A' |
|
146 |
176 |
-30.3 |
0.828 |
|
3.634 |
3.885 |
-0.251 |
0.935 |
|
13.96 |
6.65 |
7.31 |
2.100 |
|
|
|
|
|
| 13 |
A' |
A' |
|
55 |
64 |
-8.5 |
0.867 |
|
2.552 |
2.686 |
-0.134 |
0.950 |
|
52.09 |
52.50 |
-0.42 |
0.992 |
|
|
|
|
|
| 14 |
A" |
A" |
|
3756 |
3673 |
83.6 |
1.023 |
|
1.083 |
1.082 |
0.002 |
1.001 |
|
89.74 |
68.41 |
21.33 |
1.312 |
|
|
|
|
|
| 15 |
A" |
A" |
|
2888 |
2946 |
-57.6 |
0.980 |
|
1.106 |
1.106 |
-0.001 |
0.999 |
|
113.62 |
78.74 |
34.87 |
1.443 |
|
|
|
|
|
| 16 |
A" |
A" |
|
1485 |
1476 |
8.4 |
1.006 |
|
1.051 |
1.054 |
-0.003 |
0.997 |
|
0.35 |
0.87 |
-0.51 |
0.409 |
|
|
|
|
|
| 17 |
A" |
A" |
|
1160 |
1138 |
22.6 |
1.020 |
|
1.270 |
1.262 |
0.008 |
1.006 |
|
3.99 |
0.96 |
3.03 |
4.143 |
|
|
|
|
|
| 18 |
A" |
A" |
|
614 |
698 |
-83.3 |
0.881 |
|
1.045 |
1.041 |
0.004 |
1.004 |
|
190.50 |
153.00 |
37.50 |
1.245 |
|
|
|
|
|
| 19 |
A" |
A" |
|
186 |
207 |
-21.2 |
0.898 |
|
1.103 |
1.091 |
0.012 |
1.011 |
|
0.03 |
5.52 |
-5.50 |
0.005 |
|
|
|
|
|
| 20 |
A" |
A" |
|
81 |
97 |
-16.3 |
0.832 |
|
1.019 |
1.032 |
-0.012 |
0.988 |
|
10.55 |
35.08 |
-24.53 |
0.301 |
|
|
|
|
|
| 21 |
A" |
A" |
|
59 |
57 |
1.6 |
1.027 |
|
1.108 |
1.114 |
-0.006 |
0.994 |
|
66.81 |
51.17 |
15.64 |
1.306 |
|
|
|
|
|
| scaled by |
|
|
0.8985 |
0.943 |
19 08 20 15 07
See section III.C.1 List or set vibrational scaling factors
to change the scale factors used here.
See section III.C.2
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.