Compare vibrational frequencies for two calculations
for C5H12S (2-Butanethiol, 3-methyl-)
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 |
|
2960 |
3027 |
-66.1 |
0.978 |
|
1.100 |
1.101 |
-0.002 |
0.998 |
|
32.92 |
17.41 |
15.52 |
1.892 |
|
|
|
|
|
2 |
A |
A |
|
2958 |
3024 |
-66.6 |
0.978 |
|
1.100 |
1.102 |
-0.001 |
0.999 |
|
39.46 |
21.95 |
17.51 |
1.798 |
|
|
|
|
|
3 |
A |
A |
|
2950 |
3018 |
-67.9 |
0.977 |
|
1.103 |
1.103 |
-0.001 |
0.999 |
|
50.94 |
19.26 |
31.68 |
2.645 |
|
|
|
|
|
4 |
A |
A |
|
2942 |
3009 |
-67.1 |
0.978 |
|
1.103 |
1.103 |
0.000 |
1.000 |
|
47.89 |
24.99 |
22.90 |
1.916 |
|
|
|
|
|
5 |
A |
A |
|
2936 |
3004 |
-67.9 |
0.977 |
|
1.100 |
1.102 |
-0.002 |
0.998 |
|
83.93 |
43.40 |
40.53 |
1.934 |
|
|
|
|
|
6 |
A |
A |
|
2925 |
2999 |
-73.4 |
0.976 |
|
1.102 |
1.103 |
-0.001 |
0.999 |
|
1.33 |
0.19 |
1.14 |
6.967 |
|
|
|
|
|
7 |
A |
A |
|
2907 |
2930 |
-23.1 |
0.992 |
|
1.086 |
1.080 |
0.007 |
1.006 |
|
20.48 |
29.75 |
-9.27 |
0.688 |
|
|
|
|
|
8 |
A |
A |
|
2888 |
2928 |
-40.6 |
0.986 |
|
1.037 |
1.038 |
-0.001 |
0.999 |
|
22.78 |
14.28 |
8.50 |
1.595 |
|
|
|
|
|
9 |
A |
A |
|
2880 |
2924 |
-43.1 |
0.985 |
|
1.042 |
1.042 |
0.000 |
1.000 |
|
38.91 |
14.56 |
24.35 |
2.672 |
|
|
|
|
|
10 |
A |
A |
|
2874 |
2921 |
-46.8 |
0.984 |
|
1.041 |
1.037 |
0.004 |
1.004 |
|
17.86 |
10.32 |
7.55 |
1.731 |
|
|
|
|
|
11 |
A |
A |
|
2871 |
2908 |
-37.1 |
0.987 |
|
1.084 |
1.083 |
0.001 |
1.001 |
|
5.52 |
3.18 |
2.34 |
1.735 |
|
|
|
|
|
12 |
A |
A |
|
2617 |
2621 |
-3.9 |
0.999 |
|
1.039 |
1.038 |
0.000 |
1.000 |
|
27.01 |
18.81 |
8.19 |
1.436 |
|
|
|
|
|
13 |
A |
A |
|
1499 |
1493 |
5.4 |
1.004 |
|
1.048 |
1.048 |
0.000 |
1.000 |
|
2.35 |
3.25 |
-0.91 |
0.721 |
|
|
|
|
|
14 |
A |
A |
|
1484 |
1478 |
6.4 |
1.004 |
|
1.044 |
1.054 |
-0.010 |
0.991 |
|
14.09 |
10.51 |
3.58 |
1.341 |
|
|
|
|
|
15 |
A |
A |
|
1483 |
1476 |
6.5 |
1.004 |
|
1.058 |
1.046 |
0.012 |
1.011 |
|
4.28 |
15.02 |
-10.75 |
0.285 |
|
|
|
|
|
16 |
A |
A |
|
1474 |
1466 |
7.2 |
1.005 |
|
1.046 |
1.048 |
-0.002 |
0.998 |
|
2.79 |
3.16 |
-0.37 |
0.882 |
|
|
|
|
|
17 |
A |
A |
|
1471 |
1463 |
8.2 |
1.006 |
|
1.049 |
1.048 |
0.001 |
1.001 |
|
1.79 |
3.34 |
-1.56 |
0.534 |
|
|
|
|
|
18 |
A |
A |
|
1466 |
1458 |
7.8 |
1.005 |
|
1.051 |
1.052 |
-0.000 |
1.000 |
|
0.72 |
1.77 |
-1.05 |
0.409 |
|
|
|
|
|
19 |
A |
A |
|
1418 |
1395 |
23.7 |
1.017 |
|
1.226 |
1.224 |
0.003 |
1.002 |
|
4.06 |
6.85 |
-2.79 |
0.593 |
|
|
|
|
|
20 |
A |
A |
|
1409 |
1384 |
24.9 |
1.018 |
|
1.242 |
1.237 |
0.004 |
1.004 |
|
4.02 |
9.72 |
-5.70 |
0.414 |
|
|
|
|
|
21 |
A |
A |
|
1402 |
1375 |
26.1 |
1.019 |
|
1.282 |
1.280 |
0.003 |
1.002 |
|
1.74 |
3.99 |
-2.25 |
0.437 |
|
|
|
|
|
22 |
A |
A |
|
1374 |
1347 |
27.3 |
1.020 |
|
1.416 |
1.492 |
-0.075 |
0.949 |
|
1.32 |
0.87 |
0.45 |
1.510 |
|
|
|
|
|
23 |
A |
A |
|
1336 |
1319 |
17.2 |
1.013 |
|
1.359 |
1.391 |
-0.031 |
0.978 |
|
0.58 |
0.66 |
-0.08 |
0.874 |
|
|
|
|
|
24 |
A |
A |
|
1307 |
1289 |
17.1 |
1.013 |
|
1.291 |
1.293 |
-0.002 |
0.999 |
|
5.92 |
5.46 |
0.47 |
1.086 |
|
|
|
|
|
25 |
A |
A |
|
1246 |
1234 |
12.0 |
1.010 |
|
1.325 |
1.351 |
-0.025 |
0.981 |
|
38.17 |
25.83 |
12.33 |
1.477 |
|
|
|
|
|
26 |
A |
A |
|
1174 |
1172 |
2.8 |
1.002 |
|
1.748 |
1.773 |
-0.025 |
0.986 |
|
3.33 |
2.64 |
0.69 |
1.261 |
|
|
|
|
|
27 |
A |
A |
|
1160 |
1153 |
7.2 |
1.006 |
|
1.804 |
1.872 |
-0.067 |
0.964 |
|
7.42 |
5.65 |
1.77 |
1.314 |
|
|
|
|
|
28 |
A |
A |
|
1123 |
1129 |
-6.3 |
0.994 |
|
1.989 |
2.118 |
-0.129 |
0.939 |
|
1.22 |
0.68 |
0.54 |
1.795 |
|
|
|
|
|
29 |
A |
A |
|
1062 |
1065 |
-2.9 |
0.997 |
|
1.557 |
2.016 |
-0.459 |
0.772 |
|
2.72 |
1.37 |
1.35 |
1.989 |
|
|
|
|
|
30 |
A |
A |
|
1016 |
1021 |
-4.7 |
0.995 |
|
1.867 |
1.685 |
0.183 |
1.108 |
|
6.79 |
8.31 |
-1.52 |
0.817 |
|
|
|
|
|
31 |
A |
A |
|
966 |
960 |
5.7 |
1.006 |
|
1.259 |
1.225 |
0.034 |
1.028 |
|
0.76 |
2.93 |
-2.17 |
0.259 |
|
|
|
|
|
32 |
A |
A |
|
942 |
946 |
-4.4 |
0.995 |
|
1.513 |
1.401 |
0.112 |
1.080 |
|
0.07 |
0.57 |
-0.51 |
0.116 |
|
|
|
|
|
33 |
A |
A |
|
913 |
910 |
3.1 |
1.003 |
|
1.147 |
2.015 |
-0.868 |
0.569 |
|
0.59 |
2.01 |
-1.43 |
0.292 |
|
|
|
|
|
34 |
A |
A |
|
892 |
907 |
-14.5 |
0.984 |
|
2.085 |
1.151 |
0.935 |
1.812 |
|
2.11 |
0.92 |
1.19 |
2.289 |
|
|
|
|
|
35 |
A |
A |
|
885 |
878 |
6.8 |
1.008 |
|
1.238 |
1.170 |
0.069 |
1.059 |
|
5.42 |
4.69 |
0.73 |
1.156 |
|
|
|
|
|
36 |
A |
A |
|
765 |
777 |
-12.2 |
0.984 |
|
2.421 |
2.262 |
0.159 |
1.070 |
|
3.33 |
2.23 |
1.10 |
1.494 |
|
|
|
|
|
37 |
A |
A |
|
669 |
685 |
-15.7 |
0.977 |
|
2.671 |
2.624 |
0.046 |
1.018 |
|
4.86 |
1.31 |
3.55 |
3.721 |
|
|
|
|
|
38 |
A |
A |
|
459 |
466 |
-6.9 |
0.985 |
|
2.694 |
2.634 |
0.059 |
1.023 |
|
0.56 |
0.37 |
0.19 |
1.510 |
|
|
|
|
|
39 |
A |
A |
|
394 |
398 |
-4.4 |
0.989 |
|
2.330 |
2.293 |
0.037 |
1.016 |
|
0.63 |
0.43 |
0.21 |
1.485 |
|
|
|
|
|
40 |
A |
A |
|
362 |
368 |
-6.2 |
0.983 |
|
2.596 |
2.543 |
0.053 |
1.021 |
|
0.20 |
0.12 |
0.08 |
1.700 |
|
|
|
|
|
41 |
A |
A |
|
353 |
362 |
-8.5 |
0.976 |
|
1.818 |
1.761 |
0.058 |
1.033 |
|
0.36 |
0.43 |
-0.06 |
0.852 |
|
|
|
|
|
42 |
A |
A |
|
323 |
326 |
-3.5 |
0.989 |
|
2.869 |
2.795 |
0.074 |
1.026 |
|
1.40 |
1.17 |
0.22 |
1.191 |
|
|
|
|
|
43 |
A |
A |
|
250 |
251 |
-1.5 |
0.994 |
|
1.797 |
1.896 |
-0.099 |
0.948 |
|
1.66 |
1.22 |
0.44 |
1.364 |
|
|
|
|
|
44 |
A |
A |
|
229 |
232 |
-2.7 |
0.988 |
|
1.313 |
1.251 |
0.062 |
1.049 |
|
3.66 |
3.68 |
-0.02 |
0.994 |
|
|
|
|
|
45 |
A |
A |
|
222 |
227 |
-4.9 |
0.978 |
|
1.069 |
1.099 |
-0.030 |
0.972 |
|
0.37 |
0.16 |
0.21 |
2.329 |
|
|
|
|
|
46 |
A |
A |
|
192 |
196 |
-4.2 |
0.979 |
|
1.268 |
1.180 |
0.088 |
1.075 |
|
2.61 |
7.51 |
-4.90 |
0.347 |
|
|
|
|
|
47 |
A |
A |
|
172 |
180 |
-8.2 |
0.954 |
|
1.272 |
1.404 |
-0.132 |
0.906 |
|
16.58 |
12.28 |
4.30 |
1.350 |
|
|
|
|
|
48 |
A |
A |
|
55 |
64 |
-9.2 |
0.857 |
|
2.766 |
2.711 |
0.055 |
1.020 |
|
2.25 |
1.88 |
0.37 |
1.200 |
|
|
|
|
|
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.