Compare vibrational frequencies for two calculations
for C6H5CH3 (toluene)
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' |
|
3041 |
3060 |
-18.6 |
0.994 |
|
1.099 |
1.099 |
-0.000 |
1.000 |
|
22.76 |
14.74 |
8.02 |
1.544 |
|
|
|
|
|
| 2 |
A' |
A' |
|
3021 |
3041 |
-20.2 |
0.993 |
|
1.092 |
1.091 |
0.002 |
1.001 |
|
14.65 |
3.64 |
11.01 |
4.023 |
|
|
|
|
|
| 3 |
A' |
A' |
|
3007 |
3026 |
-19.6 |
0.994 |
|
1.087 |
1.087 |
-0.001 |
0.999 |
|
9.89 |
8.20 |
1.68 |
1.205 |
|
|
|
|
|
| 4 |
A' |
A' |
|
2926 |
2997 |
-71.5 |
0.976 |
|
1.098 |
1.102 |
-0.003 |
0.997 |
|
33.14 |
15.10 |
18.04 |
2.195 |
|
|
|
|
|
| 5 |
A' |
A' |
|
2876 |
2922 |
-46.0 |
0.984 |
|
1.040 |
1.036 |
0.004 |
1.004 |
|
38.17 |
21.82 |
16.35 |
1.749 |
|
|
|
|
|
| 6 |
A' |
A' |
|
1629 |
1589 |
40.4 |
1.025 |
|
5.314 |
5.829 |
-0.515 |
0.912 |
|
7.59 |
3.79 |
3.80 |
2.003 |
|
|
|
|
|
| 7 |
A' |
A' |
|
1503 |
1470 |
32.7 |
1.022 |
|
2.214 |
2.315 |
-0.101 |
0.956 |
|
16.49 |
14.02 |
2.47 |
1.176 |
|
|
|
|
|
| 8 |
A' |
A' |
|
1470 |
1460 |
9.5 |
1.007 |
|
1.050 |
1.049 |
0.001 |
1.001 |
|
4.41 |
6.38 |
-1.98 |
0.690 |
|
|
|
|
|
| 9 |
A' |
A' |
|
1408 |
1385 |
22.9 |
1.017 |
|
1.250 |
1.258 |
-0.008 |
0.994 |
|
0.51 |
0.47 |
0.04 |
1.089 |
|
|
|
|
|
| 10 |
A' |
A' |
|
1190 |
1193 |
-2.4 |
0.998 |
|
2.675 |
2.762 |
-0.088 |
0.968 |
|
0.46 |
0.14 |
0.32 |
3.288 |
|
|
|
|
|
| 11 |
A' |
A' |
|
1170 |
1165 |
5.3 |
1.005 |
|
1.200 |
1.137 |
0.063 |
1.055 |
|
0.32 |
0.09 |
0.22 |
3.357 |
|
|
|
|
|
| 12 |
A' |
A' |
|
1054 |
1021 |
32.7 |
1.032 |
|
1.539 |
1.424 |
0.115 |
1.081 |
|
6.63 |
7.32 |
-0.69 |
0.906 |
|
|
|
|
|
| 13 |
A' |
A' |
|
1017 |
1010 |
7.2 |
1.007 |
|
2.289 |
2.254 |
0.034 |
1.015 |
|
1.57 |
2.09 |
-0.52 |
0.753 |
|
|
|
|
|
| 14 |
A' |
A' |
|
1007 |
966 |
41.5 |
1.043 |
|
1.311 |
6.151 |
-4.840 |
0.213 |
|
0.06 |
0.12 |
-0.07 |
0.478 |
|
|
|
|
|
| 15 |
A' |
A' |
|
979 |
837 |
142.0 |
1.170 |
|
6.221 |
1.072 |
5.149 |
5.805 |
|
0.04 |
0.01 |
0.03 |
5.800 |
|
|
|
|
|
| 16 |
A' |
A' |
|
914 |
811 |
103.0 |
1.127 |
|
1.297 |
1.235 |
0.063 |
1.051 |
|
0.74 |
0.15 |
0.59 |
5.076 |
|
|
|
|
|
| 17 |
A' |
A' |
|
766 |
764 |
1.5 |
1.002 |
|
4.375 |
4.536 |
-0.162 |
0.964 |
|
1.41 |
0.29 |
1.12 |
4.918 |
|
|
|
|
|
| 18 |
A' |
A' |
|
740 |
682 |
57.6 |
1.084 |
|
1.291 |
1.144 |
0.147 |
1.128 |
|
60.38 |
68.73 |
-8.35 |
0.879 |
|
|
|
|
|
| 19 |
A' |
A' |
|
695 |
499 |
195.8 |
1.393 |
|
2.471 |
5.127 |
-2.656 |
0.482 |
|
11.38 |
0.66 |
10.72 |
17.252 |
|
|
|
|
|
| 20 |
A' |
A' |
|
506 |
474 |
31.7 |
1.067 |
|
4.979 |
8.020 |
-3.041 |
0.621 |
|
0.89 |
0.22 |
0.67 |
4.013 |
|
|
|
|
|
| 21 |
A' |
A' |
|
467 |
426 |
41.3 |
1.097 |
|
2.782 |
3.421 |
-0.639 |
0.813 |
|
7.03 |
5.34 |
1.69 |
1.317 |
|
|
|
|
|
| 22 |
A' |
A' |
|
206 |
195 |
11.0 |
1.056 |
|
3.012 |
3.036 |
-0.024 |
0.992 |
|
2.09 |
2.02 |
0.07 |
1.035 |
|
|
|
|
|
| 23 |
A" |
A" |
|
3029 |
3048 |
-19.2 |
0.994 |
|
1.096 |
1.095 |
0.001 |
1.001 |
|
60.17 |
30.63 |
29.54 |
1.964 |
|
|
|
|
|
| 24 |
A" |
A" |
|
3009 |
3027 |
-18.4 |
0.994 |
|
1.090 |
1.089 |
0.000 |
1.000 |
|
5.69 |
7.74 |
-2.05 |
0.736 |
|
|
|
|
|
| 25 |
A" |
A" |
|
2946 |
3013 |
-67.3 |
0.978 |
|
1.104 |
1.103 |
0.001 |
1.001 |
|
25.42 |
10.72 |
14.70 |
2.372 |
|
|
|
|
|
| 26 |
A" |
A" |
|
1605 |
1568 |
37.0 |
1.024 |
|
5.085 |
5.340 |
-0.255 |
0.952 |
|
1.13 |
0.07 |
1.06 |
15.304 |
|
|
|
|
|
| 27 |
A" |
A" |
|
1478 |
1471 |
7.2 |
1.005 |
|
1.210 |
1.105 |
0.105 |
1.095 |
|
12.33 |
11.20 |
1.13 |
1.101 |
|
|
|
|
|
| 28 |
A" |
A" |
|
1445 |
1420 |
25.4 |
1.018 |
|
1.691 |
2.172 |
-0.481 |
0.778 |
|
1.34 |
3.01 |
-1.67 |
0.446 |
|
|
|
|
|
| 29 |
A" |
A" |
|
1330 |
1380 |
-49.9 |
0.964 |
|
1.314 |
7.013 |
-5.699 |
0.187 |
|
0.08 |
0.14 |
-0.06 |
0.579 |
|
|
|
|
|
| 30 |
A" |
A" |
|
1205 |
1291 |
-85.5 |
0.934 |
|
1.618 |
1.304 |
0.315 |
1.241 |
|
0.00 |
0.12 |
-0.12 |
0.040 |
|
|
|
|
|
| 31 |
A" |
A" |
|
1109 |
1146 |
-37.1 |
0.968 |
|
1.650 |
1.065 |
0.585 |
1.549 |
|
0.07 |
0.03 |
0.04 |
2.083 |
|
|
|
|
|
| 32 |
A" |
A" |
|
1064 |
1074 |
-9.7 |
0.991 |
|
1.827 |
1.444 |
0.382 |
1.265 |
|
3.38 |
4.67 |
-1.29 |
0.723 |
|
|
|
|
|
| 33 |
A" |
A" |
|
986 |
970 |
15.5 |
1.016 |
|
1.362 |
1.429 |
-0.066 |
0.954 |
|
0.00 |
0.00 |
-0.00 |
0.227 |
|
|
|
|
|
| 34 |
A" |
A" |
|
975 |
834 |
141.0 |
1.169 |
|
1.536 |
1.285 |
0.251 |
1.196 |
|
0.00 |
0.00 |
-0.00 |
0.167 |
|
|
|
|
|
| 35 |
A" |
A" |
|
859 |
788 |
71.5 |
1.091 |
|
1.249 |
1.250 |
-0.000 |
1.000 |
|
0.01 |
0.03 |
-0.02 |
0.443 |
|
|
|
|
|
| 36 |
A" |
A" |
|
613 |
600 |
13.0 |
1.022 |
|
6.364 |
6.339 |
0.024 |
1.004 |
|
0.06 |
0.07 |
-0.01 |
0.860 |
|
|
|
|
|
| 37 |
A" |
A" |
|
409 |
376 |
33.6 |
1.089 |
|
2.928 |
3.359 |
-0.431 |
0.872 |
|
0.00 |
0.00 |
-0.00 |
0.871 |
|
|
|
|
|
| 38 |
A" |
A" |
|
330 |
325 |
4.7 |
1.014 |
|
2.529 |
2.516 |
0.013 |
1.005 |
|
0.28 |
0.25 |
0.04 |
1.143 |
|
|
|
|
|
| 39 |
A" |
A" |
|
15 |
54 |
-39.0 |
0.275 |
|
1.036 |
1.036 |
0.000 |
1.000 |
|
0.17 |
0.20 |
-0.04 |
0.812 |
|
|
|
|
|
| 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.