Compare vibrational frequencies for two calculations
for C4H6OS (4,5-dihydrothiophene-3-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 |
|
3694 |
3549 |
144.8 |
1.041 |
|
1.067 |
1.066 |
0.001 |
1.001 |
|
87.11 |
59.96 |
27.15 |
1.453 |
|
|
|
|
|
| 2 |
A |
A |
|
3084 |
3110 |
-26.2 |
0.992 |
|
1.096 |
1.095 |
0.001 |
1.001 |
|
7.69 |
5.29 |
2.40 |
1.453 |
|
|
|
|
|
| 3 |
A |
A |
|
2982 |
3027 |
-44.7 |
0.985 |
|
1.107 |
1.107 |
-0.001 |
1.000 |
|
15.60 |
6.91 |
8.69 |
2.257 |
|
|
|
|
|
| 4 |
A |
A |
|
2928 |
2960 |
-31.4 |
0.989 |
|
1.064 |
1.073 |
-0.010 |
0.991 |
|
44.03 |
28.57 |
15.46 |
1.541 |
|
|
|
|
|
| 5 |
A |
A |
|
2895 |
2948 |
-52.3 |
0.982 |
|
1.104 |
1.091 |
0.013 |
1.012 |
|
20.02 |
5.34 |
14.69 |
3.750 |
|
|
|
|
|
| 6 |
A |
A |
|
2868 |
2901 |
-32.6 |
0.989 |
|
1.060 |
1.060 |
-0.000 |
1.000 |
|
50.10 |
29.02 |
21.08 |
1.726 |
|
|
|
|
|
| 7 |
A |
A |
|
1708 |
1635 |
72.6 |
1.044 |
|
6.947 |
6.207 |
0.740 |
1.119 |
|
57.46 |
24.11 |
33.35 |
2.383 |
|
|
|
|
|
| 8 |
A |
A |
|
1478 |
1457 |
20.3 |
1.014 |
|
1.114 |
1.113 |
0.001 |
1.001 |
|
3.16 |
2.06 |
1.10 |
1.532 |
|
|
|
|
|
| 9 |
A |
A |
|
1458 |
1442 |
16.1 |
1.011 |
|
1.092 |
1.091 |
0.001 |
1.001 |
|
0.92 |
3.25 |
-2.33 |
0.283 |
|
|
|
|
|
| 10 |
A |
A |
|
1368 |
1328 |
40.4 |
1.030 |
|
2.391 |
2.557 |
-0.166 |
0.935 |
|
119.86 |
106.90 |
12.96 |
1.121 |
|
|
|
|
|
| 11 |
A |
A |
|
1304 |
1285 |
18.6 |
1.014 |
|
1.342 |
1.264 |
0.078 |
1.062 |
|
33.54 |
13.06 |
20.48 |
2.569 |
|
|
|
|
|
| 12 |
A |
A |
|
1286 |
1251 |
34.8 |
1.028 |
|
1.351 |
1.406 |
-0.055 |
0.961 |
|
68.89 |
64.28 |
4.61 |
1.072 |
|
|
|
|
|
| 13 |
A |
A |
|
1221 |
1201 |
20.0 |
1.017 |
|
1.562 |
1.761 |
-0.199 |
0.887 |
|
1.60 |
0.08 |
1.52 |
20.872 |
|
|
|
|
|
| 14 |
A |
A |
|
1174 |
1154 |
19.6 |
1.017 |
|
1.295 |
1.304 |
-0.009 |
0.993 |
|
23.64 |
16.89 |
6.75 |
1.400 |
|
|
|
|
|
| 15 |
A |
A |
|
1153 |
1126 |
27.1 |
1.024 |
|
1.526 |
1.358 |
0.168 |
1.123 |
|
102.50 |
61.87 |
40.63 |
1.657 |
|
|
|
|
|
| 16 |
A |
A |
|
1130 |
1109 |
21.4 |
1.019 |
|
1.132 |
1.156 |
-0.024 |
0.979 |
|
12.67 |
29.33 |
-16.65 |
0.432 |
|
|
|
|
|
| 17 |
A |
A |
|
999 |
991 |
8.0 |
1.008 |
|
1.579 |
1.607 |
-0.028 |
0.983 |
|
3.41 |
2.90 |
0.51 |
1.177 |
|
|
|
|
|
| 18 |
A |
A |
|
956 |
972 |
-16.0 |
0.984 |
|
2.327 |
2.156 |
0.171 |
1.079 |
|
1.56 |
0.97 |
0.58 |
1.600 |
|
|
|
|
|
| 19 |
A |
A |
|
891 |
892 |
-1.1 |
0.999 |
|
2.469 |
2.339 |
0.130 |
1.056 |
|
19.63 |
19.54 |
0.09 |
1.005 |
|
|
|
|
|
| 20 |
A |
A |
|
828 |
805 |
23.1 |
1.029 |
|
1.387 |
2.905 |
-1.518 |
0.477 |
|
46.75 |
30.84 |
15.92 |
1.516 |
|
|
|
|
|
| 21 |
A |
A |
|
807 |
793 |
14.5 |
1.018 |
|
2.618 |
2.459 |
0.159 |
1.065 |
|
31.50 |
0.07 |
31.43 |
422.296 |
|
|
|
|
|
| 22 |
A |
A |
|
789 |
734 |
55.1 |
1.075 |
|
2.391 |
1.355 |
1.036 |
1.765 |
|
2.28 |
36.13 |
-33.85 |
0.063 |
|
|
|
|
|
| 23 |
A |
A |
|
680 |
677 |
3.5 |
1.005 |
|
3.629 |
3.489 |
0.141 |
1.040 |
|
4.23 |
2.34 |
1.89 |
1.806 |
|
|
|
|
|
| 24 |
A |
A |
|
530 |
521 |
9.4 |
1.018 |
|
5.617 |
5.756 |
-0.139 |
0.976 |
|
3.70 |
3.24 |
0.45 |
1.140 |
|
|
|
|
|
| 25 |
A |
A |
|
493 |
482 |
11.7 |
1.024 |
|
7.051 |
6.192 |
0.859 |
1.139 |
|
1.58 |
1.76 |
-0.18 |
0.899 |
|
|
|
|
|
| 26 |
A |
A |
|
449 |
419 |
30.5 |
1.073 |
|
2.221 |
2.271 |
-0.049 |
0.978 |
|
4.62 |
10.66 |
-6.04 |
0.433 |
|
|
|
|
|
| 27 |
A |
A |
|
369 |
357 |
11.3 |
1.032 |
|
4.554 |
4.467 |
0.087 |
1.019 |
|
5.95 |
6.23 |
-0.28 |
0.955 |
|
|
|
|
|
| 28 |
A |
A |
|
242 |
252 |
-10.1 |
0.960 |
|
5.022 |
1.333 |
3.688 |
3.767 |
|
2.06 |
81.34 |
-79.28 |
0.025 |
|
|
|
|
|
| 29 |
A |
A |
|
194 |
229 |
-35.2 |
0.846 |
|
1.140 |
2.931 |
-1.791 |
0.389 |
|
146.66 |
42.40 |
104.25 |
3.459 |
|
|
|
|
|
| 30 |
A |
A |
|
143 |
168 |
-25.3 |
0.850 |
|
1.959 |
2.154 |
-0.195 |
0.910 |
|
9.14 |
8.58 |
0.56 |
1.065 |
|
|
|
|
|
| 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.