Compare vibrational frequencies for two calculations
for CH3CSCH3 (Thioacetone)
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 |
A1 |
A1 |
|
2997 |
3043 |
-46.1 |
0.985 |
|
1.100 |
1.103 |
-0.002 |
0.998 |
|
4.06 |
2.37 |
1.69 |
1.713 |
|
|
|
|
|
| 2 |
A1 |
A1 |
|
2877 |
2918 |
-40.7 |
0.986 |
|
1.041 |
1.038 |
0.004 |
1.003 |
|
29.78 |
13.24 |
16.54 |
2.249 |
|
|
|
|
|
| 3 |
A1 |
A1 |
|
1471 |
1467 |
4.2 |
1.003 |
|
1.113 |
1.098 |
0.015 |
1.014 |
|
0.49 |
1.40 |
-0.90 |
0.352 |
|
|
|
|
|
| 4 |
A1 |
A1 |
|
1399 |
1375 |
24.0 |
1.017 |
|
1.213 |
1.223 |
-0.010 |
0.992 |
|
3.50 |
5.71 |
-2.22 |
0.612 |
|
|
|
|
|
| 5 |
A1 |
A1 |
|
1277 |
1285 |
-8.0 |
0.994 |
|
3.271 |
3.727 |
-0.455 |
0.878 |
|
172.56 |
74.01 |
98.55 |
2.332 |
|
|
|
|
|
| 6 |
A1 |
A1 |
|
1002 |
997 |
4.4 |
1.004 |
|
1.705 |
1.652 |
0.052 |
1.032 |
|
15.81 |
0.09 |
15.72 |
171.317 |
|
|
|
|
|
| 7 |
A1 |
A1 |
|
676 |
689 |
-12.4 |
0.982 |
|
4.507 |
4.460 |
0.047 |
1.011 |
|
5.52 |
0.24 |
5.28 |
22.999 |
|
|
|
|
|
| 8 |
A1 |
A1 |
|
360 |
363 |
-2.3 |
0.994 |
|
2.492 |
2.434 |
0.058 |
1.024 |
|
1.08 |
0.23 |
0.85 |
4.653 |
|
|
|
|
|
| 9 |
A2 |
A2 |
|
2914 |
2982 |
-68.0 |
0.977 |
|
1.100 |
1.101 |
-0.000 |
1.000 |
|
0.00 |
0.00 |
0.00 |
|
|
|
|
|
|
| 10 |
A2 |
A2 |
|
1448 |
1441 |
7.4 |
1.005 |
|
1.051 |
1.053 |
-0.002 |
0.998 |
|
0.00 |
0.00 |
0.00 |
|
|
|
|
|
|
| 11 |
A2 |
A2 |
|
912 |
904 |
8.0 |
1.009 |
|
1.210 |
1.206 |
0.003 |
1.003 |
|
0.00 |
0.00 |
0.00 |
|
|
|
|
|
|
| 12 |
A2 |
A2 |
|
71 |
99 |
-27.5 |
0.722 |
|
1.019 |
1.021 |
-0.002 |
0.998 |
|
0.00 |
0.00 |
0.00 |
|
|
|
|
|
|
| 13 |
B1 |
B1 |
|
2922 |
2987 |
-64.7 |
0.978 |
|
1.100 |
1.100 |
-0.000 |
1.000 |
|
33.97 |
16.90 |
17.07 |
2.010 |
|
|
|
|
|
| 14 |
B1 |
B1 |
|
1468 |
1461 |
7.5 |
1.005 |
|
1.044 |
1.045 |
-0.001 |
0.999 |
|
21.36 |
22.84 |
-1.48 |
0.935 |
|
|
|
|
|
| 15 |
B1 |
B1 |
|
1066 |
1053 |
12.9 |
1.012 |
|
1.689 |
1.665 |
0.024 |
1.015 |
|
0.11 |
0.03 |
0.09 |
3.931 |
|
|
|
|
|
| 16 |
B1 |
B1 |
|
436 |
424 |
11.6 |
1.027 |
|
2.253 |
2.268 |
-0.015 |
0.993 |
|
0.69 |
2.58 |
-1.90 |
0.265 |
|
|
|
|
|
| 17 |
B1 |
B1 |
|
146 |
159 |
-13.3 |
0.917 |
|
1.085 |
1.090 |
-0.006 |
0.995 |
|
0.25 |
0.80 |
-0.55 |
0.310 |
|
|
|
|
|
| 18 |
B2 |
B2 |
|
2996 |
3042 |
-46.4 |
0.985 |
|
1.099 |
1.102 |
-0.003 |
0.997 |
|
12.41 |
7.04 |
5.37 |
1.763 |
|
|
|
|
|
| 19 |
B2 |
B2 |
|
2869 |
2912 |
-43.6 |
0.985 |
|
1.041 |
1.038 |
0.003 |
1.003 |
|
3.10 |
2.20 |
0.90 |
1.411 |
|
|
|
|
|
| 20 |
B2 |
B2 |
|
1443 |
1441 |
2.7 |
1.002 |
|
1.049 |
1.046 |
0.003 |
1.003 |
|
5.12 |
5.30 |
-0.19 |
0.965 |
|
|
|
|
|
| 21 |
B2 |
B2 |
|
1390 |
1364 |
25.7 |
1.019 |
|
1.301 |
1.317 |
-0.016 |
0.988 |
|
9.33 |
20.21 |
-10.88 |
0.462 |
|
|
|
|
|
| 22 |
B2 |
B2 |
|
1185 |
1188 |
-3.4 |
0.997 |
|
2.864 |
3.135 |
-0.271 |
0.914 |
|
6.79 |
7.73 |
-0.94 |
0.879 |
|
|
|
|
|
| 23 |
B2 |
B2 |
|
918 |
915 |
2.8 |
1.003 |
|
1.511 |
1.443 |
0.068 |
1.047 |
|
0.41 |
0.53 |
-0.11 |
0.782 |
|
|
|
|
|
| 24 |
B2 |
B2 |
|
375 |
376 |
-1.3 |
0.997 |
|
3.816 |
3.755 |
0.061 |
1.016 |
|
1.76 |
0.78 |
0.98 |
2.260 |
|
|
|
|
|
| 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.