Compare vibrational frequencies for two calculations
for C3H5Cl (1-Propene, 3-chloro-)
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 |
|
3071 |
3138 |
-66.9 |
0.979 |
|
1.116 |
1.117 |
-0.001 |
0.999 |
|
17.96 |
4.98 |
12.98 |
3.605 |
|
|
|
|
|
| 2 |
A |
A |
|
3022 |
3050 |
-27.8 |
0.991 |
|
1.098 |
1.067 |
0.031 |
1.029 |
|
8.63 |
3.19 |
5.43 |
2.703 |
|
|
|
|
|
| 3 |
A |
A |
|
3007 |
3024 |
-16.6 |
0.995 |
|
1.106 |
1.084 |
0.022 |
1.021 |
|
6.46 |
7.82 |
-1.36 |
0.827 |
|
|
|
|
|
| 4 |
A |
A |
|
2995 |
3009 |
-13.4 |
0.996 |
|
1.063 |
1.108 |
-0.045 |
0.959 |
|
8.10 |
5.41 |
2.69 |
1.498 |
|
|
|
|
|
| 5 |
A |
A |
|
2951 |
2956 |
-5.1 |
0.998 |
|
1.059 |
1.059 |
0.001 |
1.001 |
|
23.05 |
14.48 |
8.57 |
1.592 |
|
|
|
|
|
| 6 |
A |
A |
|
1688 |
1642 |
46.3 |
1.028 |
|
4.210 |
4.442 |
-0.232 |
0.948 |
|
0.79 |
5.45 |
-4.65 |
0.146 |
|
|
|
|
|
| 7 |
A |
A |
|
1470 |
1449 |
20.7 |
1.014 |
|
1.127 |
1.082 |
0.045 |
1.041 |
|
3.91 |
5.40 |
-1.49 |
0.725 |
|
|
|
|
|
| 8 |
A |
A |
|
1427 |
1404 |
23.3 |
1.017 |
|
1.166 |
1.197 |
-0.030 |
0.975 |
|
8.35 |
5.35 |
3.00 |
1.562 |
|
|
|
|
|
| 9 |
A |
A |
|
1303 |
1308 |
-4.6 |
0.997 |
|
1.262 |
1.355 |
-0.093 |
0.931 |
|
19.03 |
24.65 |
-5.62 |
0.772 |
|
|
|
|
|
| 10 |
A |
A |
|
1280 |
1272 |
8.3 |
1.007 |
|
1.206 |
1.285 |
-0.079 |
0.938 |
|
46.20 |
0.19 |
46.00 |
237.389 |
|
|
|
|
|
| 11 |
A |
A |
|
1209 |
1177 |
32.7 |
1.028 |
|
1.279 |
1.056 |
0.223 |
1.211 |
|
0.58 |
3.12 |
-2.54 |
0.187 |
|
|
|
|
|
| 12 |
A |
A |
|
1097 |
1042 |
54.5 |
1.052 |
|
1.442 |
1.451 |
-0.009 |
0.994 |
|
1.46 |
2.51 |
-1.06 |
0.579 |
|
|
|
|
|
| 13 |
A |
A |
|
1021 |
970 |
51.0 |
1.053 |
|
1.152 |
1.074 |
0.078 |
1.073 |
|
9.85 |
22.41 |
-12.55 |
0.440 |
|
|
|
|
|
| 14 |
A |
A |
|
982 |
933 |
48.8 |
1.052 |
|
1.307 |
1.578 |
-0.272 |
0.828 |
|
52.64 |
0.26 |
52.37 |
199.905 |
|
|
|
|
|
| 15 |
A |
A |
|
918 |
910 |
8.1 |
1.009 |
|
2.268 |
2.355 |
-0.087 |
0.963 |
|
6.96 |
8.07 |
-1.11 |
0.862 |
|
|
|
|
|
| 16 |
A |
A |
|
891 |
885 |
6.1 |
1.007 |
|
1.330 |
1.323 |
0.008 |
1.006 |
|
6.14 |
35.94 |
-29.80 |
0.171 |
|
|
|
|
|
| 17 |
A |
A |
|
735 |
729 |
6.5 |
1.009 |
|
2.863 |
4.708 |
-1.846 |
0.608 |
|
78.63 |
19.54 |
59.10 |
4.025 |
|
|
|
|
|
| 18 |
A |
A |
|
585 |
530 |
55.8 |
1.105 |
|
1.883 |
1.225 |
0.658 |
1.537 |
|
14.12 |
11.81 |
2.31 |
1.196 |
|
|
|
|
|
| 19 |
A |
A |
|
391 |
501 |
-110.5 |
0.780 |
|
2.307 |
3.166 |
-0.858 |
0.729 |
|
1.24 |
2.22 |
-0.98 |
0.559 |
|
|
|
|
|
| 20 |
A |
A |
|
279 |
237 |
41.4 |
1.175 |
|
2.588 |
4.779 |
-2.191 |
0.542 |
|
5.70 |
0.68 |
5.02 |
8.400 |
|
|
|
|
|
| 21 |
A |
A |
|
102 |
128 |
-26.6 |
0.793 |
|
2.931 |
1.718 |
1.214 |
1.707 |
|
0.54 |
1.84 |
-1.30 |
0.293 |
|
|
|
|
|
| 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.