Compare vibrational frequencies for two calculations
for C4H6S (Thiophene, 2,3-dihydro-)
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 |
|
3073 |
3098 |
-24.7 |
0.992 |
|
1.102 |
1.101 |
0.001 |
1.001 |
|
12.04 |
6.46 |
5.58 |
1.863 |
|
|
|
|
|
| 2 |
A |
A |
|
3037 |
3070 |
-33.2 |
0.989 |
|
1.089 |
1.088 |
0.001 |
1.001 |
|
5.56 |
1.00 |
4.56 |
5.557 |
|
|
|
|
|
| 3 |
A |
A |
|
2980 |
3025 |
-45.3 |
0.985 |
|
1.107 |
1.107 |
0.000 |
1.000 |
|
17.58 |
7.74 |
9.84 |
2.271 |
|
|
|
|
|
| 4 |
A |
A |
|
2930 |
2975 |
-45.2 |
0.985 |
|
1.068 |
1.096 |
-0.028 |
0.975 |
|
55.70 |
20.67 |
35.03 |
2.695 |
|
|
|
|
|
| 5 |
A |
A |
|
2912 |
2953 |
-40.9 |
0.986 |
|
1.091 |
1.063 |
0.027 |
1.026 |
|
13.53 |
13.56 |
-0.03 |
0.998 |
|
|
|
|
|
| 6 |
A |
A |
|
2870 |
2903 |
-32.8 |
0.989 |
|
1.069 |
1.067 |
0.002 |
1.002 |
|
46.66 |
27.84 |
18.82 |
1.676 |
|
|
|
|
|
| 7 |
A |
A |
|
1639 |
1556 |
83.4 |
1.054 |
|
6.392 |
6.075 |
0.317 |
1.052 |
|
7.45 |
7.55 |
-0.10 |
0.987 |
|
|
|
|
|
| 8 |
A |
A |
|
1480 |
1460 |
19.1 |
1.013 |
|
1.106 |
1.105 |
0.001 |
1.001 |
|
0.94 |
0.78 |
0.16 |
1.203 |
|
|
|
|
|
| 9 |
A |
A |
|
1460 |
1444 |
15.7 |
1.011 |
|
1.088 |
1.093 |
-0.006 |
0.995 |
|
1.08 |
2.49 |
-1.40 |
0.436 |
|
|
|
|
|
| 10 |
A |
A |
|
1338 |
1304 |
33.7 |
1.026 |
|
1.644 |
1.682 |
-0.038 |
0.977 |
|
0.23 |
0.68 |
-0.44 |
0.344 |
|
|
|
|
|
| 11 |
A |
A |
|
1314 |
1293 |
20.8 |
1.016 |
|
1.330 |
1.293 |
0.037 |
1.028 |
|
3.43 |
3.66 |
-0.22 |
0.939 |
|
|
|
|
|
| 12 |
A |
A |
|
1273 |
1250 |
23.6 |
1.019 |
|
1.250 |
1.280 |
-0.030 |
0.977 |
|
17.54 |
17.08 |
0.46 |
1.027 |
|
|
|
|
|
| 13 |
A |
A |
|
1200 |
1169 |
30.5 |
1.026 |
|
1.248 |
1.308 |
-0.059 |
0.954 |
|
2.35 |
2.06 |
0.29 |
1.140 |
|
|
|
|
|
| 14 |
A |
A |
|
1136 |
1119 |
17.1 |
1.015 |
|
1.151 |
1.140 |
0.011 |
1.010 |
|
0.92 |
0.22 |
0.70 |
4.154 |
|
|
|
|
|
| 15 |
A |
A |
|
1106 |
1087 |
19.0 |
1.017 |
|
1.054 |
1.050 |
0.003 |
1.003 |
|
0.50 |
1.57 |
-1.07 |
0.319 |
|
|
|
|
|
| 16 |
A |
A |
|
1008 |
999 |
8.9 |
1.009 |
|
1.598 |
1.673 |
-0.075 |
0.955 |
|
5.98 |
4.91 |
1.07 |
1.219 |
|
|
|
|
|
| 17 |
A |
A |
|
967 |
980 |
-12.9 |
0.987 |
|
2.054 |
1.901 |
0.153 |
1.081 |
|
3.19 |
2.51 |
0.68 |
1.271 |
|
|
|
|
|
| 18 |
A |
A |
|
954 |
902 |
52.3 |
1.058 |
|
1.242 |
2.608 |
-1.366 |
0.476 |
|
1.94 |
2.46 |
-0.52 |
0.789 |
|
|
|
|
|
| 19 |
A |
A |
|
881 |
861 |
19.5 |
1.023 |
|
2.703 |
1.309 |
1.394 |
2.065 |
|
2.25 |
0.84 |
1.41 |
2.673 |
|
|
|
|
|
| 20 |
A |
A |
|
838 |
844 |
-5.8 |
0.993 |
|
1.914 |
1.699 |
0.215 |
1.127 |
|
1.30 |
1.82 |
-0.53 |
0.711 |
|
|
|
|
|
| 21 |
A |
A |
|
772 |
775 |
-2.4 |
0.997 |
|
2.719 |
3.394 |
-0.674 |
0.801 |
|
19.78 |
21.23 |
-1.45 |
0.932 |
|
|
|
|
|
| 22 |
A |
A |
|
699 |
680 |
19.1 |
1.028 |
|
1.553 |
2.901 |
-1.348 |
0.535 |
|
44.99 |
5.68 |
39.31 |
7.922 |
|
|
|
|
|
| 23 |
A |
A |
|
678 |
658 |
19.6 |
1.030 |
|
2.284 |
2.060 |
0.224 |
1.109 |
|
12.47 |
27.94 |
-15.47 |
0.446 |
|
|
|
|
|
| 24 |
A |
A |
|
639 |
626 |
13.0 |
1.021 |
|
5.032 |
2.027 |
3.005 |
2.483 |
|
4.28 |
24.73 |
-20.45 |
0.173 |
|
|
|
|
|
| 25 |
A |
A |
|
492 |
481 |
11.4 |
1.024 |
|
5.165 |
4.433 |
0.731 |
1.165 |
|
0.42 |
0.68 |
-0.26 |
0.615 |
|
|
|
|
|
| 26 |
A |
A |
|
396 |
388 |
8.0 |
1.021 |
|
2.550 |
2.715 |
-0.165 |
0.939 |
|
1.97 |
2.73 |
-0.76 |
0.722 |
|
|
|
|
|
| 27 |
A |
A |
|
142 |
178 |
-36.0 |
0.798 |
|
1.993 |
1.999 |
-0.006 |
0.997 |
|
1.44 |
1.35 |
0.09 |
1.068 |
|
|
|
|
|
| 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.