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Computational Chemistry Comparison and Benchmark DataBase
Release 18 (October 2016) Standard Reference Database 101
National Institute of Standards and Technology
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You are here: Comparisons > Vibrations > Vibrations > 2 calculations
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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) |
| mode number |
A |
B |
|
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 |
1.713 |
| 2 |
A1 |
A1 |
|
2877 |
2918 |
-40.7 |
0.986 |
|
1.041 |
1.038 |
0.004 |
1.003 |
|
29.78 |
13.24 |
2.249 |
| 3 |
A1 |
A1 |
|
1471 |
1467 |
4.2 |
1.003 |
|
1.113 |
1.098 |
0.015 |
1.014 |
|
0.49 |
1.40 |
0.352 |
| 4 |
A1 |
A1 |
|
1399 |
1375 |
24.0 |
1.017 |
|
1.213 |
1.223 |
-0.010 |
0.992 |
|
3.50 |
5.71 |
0.612 |
| 5 |
A1 |
A1 |
|
1277 |
1285 |
-8.0 |
0.994 |
|
3.271 |
3.727 |
-0.455
0.878 |
|
172.56 |
74.01 |
2.332 |
| 6 |
A1 |
A1 |
|
1002 |
997 |
4.4 |
1.004 |
|
1.705 |
1.652 |
0.052 |
1.032 |
|
15.81 |
0.09 |
171.317 |
| 7 |
A1 |
A1 |
|
676 |
689 |
-12.4 |
0.982 |
|
4.507 |
4.460 |
0.047 |
1.011 |
|
5.52 |
0.24 |
22.999 |
| 8 |
A1 |
A1 |
|
360 |
363 |
-2.3 |
0.994 |
|
2.492 |
2.434 |
0.058 |
1.024 |
|
1.08 |
0.23 |
4.653 |
| 9 |
A2 |
A2 |
|
2914 |
2982 |
-68.0 |
0.977 |
|
1.100 |
1.101 |
-0.000 |
1.000 |
|
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 |
|
| 11 |
A2 |
A2 |
|
912 |
904 |
8.0 |
1.009 |
|
1.210 |
1.206 |
0.003 |
1.003 |
|
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 |
|
| scaled by |
|
|
0.8985 |
0.943 |
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.