Compare vibrational frequencies for two calculations
for C4H6OS (2,3-dihydrothiophene-2-ol)
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 |
|
3691 |
3537 |
153.9 |
1.044 |
|
1.067 |
1.066 |
0.001 |
1.001 |
|
69.55 |
38.49 |
31.05 |
1.807 |
|
|
|
|
|
| 2 |
A |
A |
|
3073 |
3100 |
-26.9 |
0.991 |
|
1.102 |
1.101 |
0.001 |
1.000 |
|
12.59 |
5.82 |
6.77 |
2.164 |
|
|
|
|
|
| 3 |
A |
A |
|
3040 |
3072 |
-32.4 |
0.989 |
|
1.089 |
1.088 |
0.001 |
1.001 |
|
4.68 |
0.79 |
3.88 |
5.907 |
|
|
|
|
|
| 4 |
A |
A |
|
2931 |
2990 |
-58.3 |
0.981 |
|
1.101 |
1.099 |
0.002 |
1.002 |
|
54.17 |
5.39 |
48.78 |
10.045 |
|
|
|
|
|
| 5 |
A |
A |
|
2906 |
2937 |
-31.5 |
0.989 |
|
1.089 |
1.086 |
0.003 |
1.003 |
|
23.32 |
39.87 |
-16.55 |
0.585 |
|
|
|
|
|
| 6 |
A |
A |
|
2887 |
2914 |
-26.8 |
0.991 |
|
1.064 |
1.066 |
-0.003 |
0.997 |
|
26.90 |
9.03 |
17.87 |
2.978 |
|
|
|
|
|
| 7 |
A |
A |
|
1641 |
1559 |
81.6 |
1.052 |
|
6.456 |
6.214 |
0.242 |
1.039 |
|
7.80 |
5.64 |
2.15 |
1.381 |
|
|
|
|
|
| 8 |
A |
A |
|
1468 |
1435 |
32.7 |
1.023 |
|
1.112 |
1.108 |
0.005 |
1.004 |
|
1.71 |
4.11 |
-2.39 |
0.417 |
|
|
|
|
|
| 9 |
A |
A |
|
1415 |
1347 |
68.2 |
1.051 |
|
1.430 |
1.456 |
-0.026 |
0.982 |
|
6.00 |
8.80 |
-2.79 |
0.682 |
|
|
|
|
|
| 10 |
A |
A |
|
1338 |
1308 |
30.0 |
1.023 |
|
1.676 |
1.645 |
0.031 |
1.019 |
|
13.90 |
6.35 |
7.55 |
2.189 |
|
|
|
|
|
| 11 |
A |
A |
|
1304 |
1281 |
23.0 |
1.018 |
|
1.300 |
1.328 |
-0.028 |
0.979 |
|
21.18 |
25.51 |
-4.33 |
0.830 |
|
|
|
|
|
| 12 |
A |
A |
|
1276 |
1248 |
28.4 |
1.023 |
|
1.232 |
1.283 |
-0.051 |
0.960 |
|
20.93 |
59.59 |
-38.66 |
0.351 |
|
|
|
|
|
| 13 |
A |
A |
|
1253 |
1185 |
68.6 |
1.058 |
|
1.267 |
1.311 |
-0.044 |
0.966 |
|
129.54 |
35.64 |
93.89 |
3.635 |
|
|
|
|
|
| 14 |
A |
A |
|
1149 |
1152 |
-2.6 |
0.998 |
|
1.112 |
1.118 |
-0.006 |
0.994 |
|
4.56 |
20.35 |
-15.79 |
0.224 |
|
|
|
|
|
| 15 |
A |
A |
|
1115 |
1088 |
26.1 |
1.024 |
|
1.443 |
1.061 |
0.382 |
1.360 |
|
48.33 |
2.30 |
46.03 |
21.046 |
|
|
|
|
|
| 16 |
A |
A |
|
1103 |
1034 |
68.8 |
1.067 |
|
2.000 |
2.597 |
-0.597 |
0.770 |
|
89.74 |
60.48 |
29.26 |
1.484 |
|
|
|
|
|
| 17 |
A |
A |
|
991 |
986 |
4.4 |
1.004 |
|
2.223 |
1.840 |
0.384 |
1.209 |
|
12.00 |
10.21 |
1.78 |
1.175 |
|
|
|
|
|
| 18 |
A |
A |
|
976 |
916 |
60.1 |
1.066 |
|
1.792 |
2.320 |
-0.527 |
0.773 |
|
12.95 |
23.67 |
-10.72 |
0.547 |
|
|
|
|
|
| 19 |
A |
A |
|
954 |
862 |
92.7 |
1.108 |
|
1.309 |
2.147 |
-0.838 |
0.610 |
|
6.62 |
22.90 |
-16.29 |
0.289 |
|
|
|
|
|
| 20 |
A |
A |
|
911 |
852 |
58.9 |
1.069 |
|
2.564 |
1.374 |
1.190 |
1.866 |
|
5.63 |
1.75 |
3.88 |
3.223 |
|
|
|
|
|
| 21 |
A |
A |
|
776 |
796 |
-20.1 |
0.975 |
|
3.586 |
4.315 |
-0.729 |
0.831 |
|
23.76 |
25.99 |
-2.24 |
0.914 |
|
|
|
|
|
| 22 |
A |
A |
|
696 |
758 |
-61.6 |
0.919 |
|
1.377 |
4.930 |
-3.553 |
0.279 |
|
56.65 |
26.28 |
30.37 |
2.156 |
|
|
|
|
|
| 23 |
A |
A |
|
670 |
652 |
17.8 |
1.027 |
|
3.287 |
2.083 |
1.204 |
1.578 |
|
11.97 |
27.44 |
-15.47 |
0.436 |
|
|
|
|
|
| 24 |
A |
A |
|
637 |
628 |
8.8 |
1.014 |
|
6.149 |
2.024 |
4.125 |
3.039 |
|
21.52 |
26.20 |
-4.68 |
0.821 |
|
|
|
|
|
| 25 |
A |
A |
|
471 |
548 |
-77.2 |
0.859 |
|
5.815 |
6.000 |
-0.186 |
0.969 |
|
0.29 |
0.88 |
-0.58 |
0.335 |
|
|
|
|
|
| 26 |
A |
A |
|
454 |
407 |
46.2 |
1.113 |
|
4.547 |
3.398 |
1.149 |
1.338 |
|
10.50 |
12.37 |
-1.87 |
0.849 |
|
|
|
|
|
| 27 |
A |
A |
|
392 |
360 |
32.0 |
1.089 |
|
2.340 |
3.636 |
-1.296 |
0.644 |
|
1.02 |
3.96 |
-2.95 |
0.257 |
|
|
|
|
|
| 28 |
A |
A |
|
326 |
346 |
-20.5 |
0.941 |
|
4.125 |
2.631 |
1.494 |
1.568 |
|
34.74 |
44.39 |
-9.65 |
0.783 |
|
|
|
|
|
| 29 |
A |
A |
|
305 |
282 |
23.0 |
1.082 |
|
1.203 |
1.259 |
-0.056 |
0.955 |
|
119.80 |
117.45 |
2.35 |
1.020 |
|
|
|
|
|
| 30 |
A |
A |
|
69 |
138 |
-68.5 |
0.503 |
|
2.970 |
3.340 |
-0.371 |
0.889 |
|
2.09 |
1.57 |
0.53 |
1.337 |
|
|
|
|
|
| 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.