Compare vibrational frequencies for two calculations
for CHOCH2OH (hydroxy acetaldehyde)
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' |
|
3643 |
3468 |
175.5 |
1.051 |
|
1.066 |
1.065 |
0.001 |
1.001 |
|
88.67 |
66.43 |
22.24 |
1.335 |
|
|
|
|
|
| 2 |
A' |
A' |
|
2878 |
2889 |
-10.7 |
0.996 |
|
1.080 |
1.065 |
0.014 |
1.014 |
|
105.77 |
63.38 |
42.39 |
1.669 |
|
|
|
|
|
| 3 |
A' |
A' |
|
2856 |
2871 |
-14.1 |
0.995 |
|
1.068 |
1.081 |
-0.013 |
0.988 |
|
18.19 |
41.99 |
-23.80 |
0.433 |
|
|
|
|
|
| 4 |
A' |
A' |
|
1816 |
1677 |
139.1 |
1.083 |
|
10.058 |
8.687 |
1.370 |
1.158 |
|
189.45 |
70.12 |
119.33 |
2.702 |
|
|
|
|
|
| 5 |
A' |
A' |
|
1480 |
1466 |
14.0 |
1.010 |
|
1.092 |
1.083 |
0.009 |
1.008 |
|
4.17 |
8.25 |
-4.08 |
0.506 |
|
|
|
|
|
| 6 |
A' |
A' |
|
1436 |
1407 |
29.2 |
1.021 |
|
1.427 |
1.341 |
0.086 |
1.064 |
|
74.25 |
88.61 |
-14.36 |
0.838 |
|
|
|
|
|
| 7 |
A' |
A' |
|
1380 |
1351 |
29.6 |
1.022 |
|
1.204 |
1.216 |
-0.012 |
0.990 |
|
18.94 |
11.56 |
7.38 |
1.638 |
|
|
|
|
|
| 8 |
A' |
A' |
|
1273 |
1263 |
9.9 |
1.008 |
|
1.394 |
1.490 |
-0.096 |
0.936 |
|
71.47 |
54.59 |
16.88 |
1.309 |
|
|
|
|
|
| 9 |
A' |
A' |
|
1127 |
1092 |
34.8 |
1.032 |
|
2.897 |
2.905 |
-0.007 |
0.997 |
|
89.74 |
68.34 |
21.40 |
1.313 |
|
|
|
|
|
| 10 |
A' |
A' |
|
848 |
852 |
-4.4 |
0.995 |
|
3.060 |
3.078 |
-0.018 |
0.994 |
|
46.59 |
47.16 |
-0.58 |
0.988 |
|
|
|
|
|
| 11 |
A' |
A' |
|
737 |
728 |
8.1 |
1.011 |
|
4.918 |
5.223 |
-0.305 |
0.942 |
|
22.65 |
10.19 |
12.47 |
2.224 |
|
|
|
|
|
| 12 |
A' |
A' |
|
289 |
296 |
-7.0 |
0.976 |
|
6.579 |
6.632 |
-0.053 |
0.992 |
|
23.38 |
22.03 |
1.35 |
1.061 |
|
|
|
|
|
| 13 |
A" |
A" |
|
2887 |
2920 |
-33.2 |
0.989 |
|
1.105 |
1.104 |
0.000 |
1.000 |
|
44.80 |
25.24 |
19.56 |
1.775 |
|
|
|
|
|
| 14 |
A" |
A" |
|
1237 |
1198 |
39.1 |
1.033 |
|
1.106 |
1.095 |
0.012 |
1.011 |
|
1.20 |
3.77 |
-2.57 |
0.319 |
|
|
|
|
|
| 15 |
A" |
A" |
|
1112 |
1077 |
35.4 |
1.033 |
|
1.752 |
1.777 |
-0.025 |
0.986 |
|
0.06 |
0.37 |
-0.32 |
0.148 |
|
|
|
|
|
| 16 |
A" |
A" |
|
734 |
713 |
20.9 |
1.029 |
|
1.212 |
1.195 |
0.017 |
1.014 |
|
2.33 |
0.10 |
2.24 |
23.788 |
|
|
|
|
|
| 17 |
A" |
A" |
|
313 |
369 |
-56.3 |
0.848 |
|
1.182 |
1.143 |
0.039 |
1.034 |
|
117.68 |
98.85 |
18.83 |
1.191 |
|
|
|
|
|
| 18 |
A" |
A" |
|
130 |
148 |
-18.5 |
0.875 |
|
1.762 |
1.878 |
-0.117 |
0.938 |
|
21.29 |
12.49 |
8.80 |
1.705 |
|
|
|
|
|
| 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.