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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 CH2OH (Hydroxymethyl radical)
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 |
A |
A |
|
3705 |
3582 |
122.6 |
1.034 |
|
1.067 |
1.067 |
0.000 |
1.000 |
|
67.24 |
51.22 |
1.313 |
| 2 |
A |
A |
|
3077 |
3163 |
-85.4 |
0.973 |
|
1.119 |
1.120 |
-0.002 |
0.998 |
|
37.37 |
21.19 |
1.764 |
| 3 |
A |
A |
|
2954 |
3017 |
-63.5 |
0.979 |
|
1.050 |
1.049 |
0.001 |
1.001 |
|
37.18 |
26.37 |
1.410 |
| 4 |
A |
A |
|
1462 |
1459 |
2.9 |
1.002 |
|
1.160 |
1.156 |
0.004 |
1.004 |
|
22.11 |
11.02 |
2.006 |
| 5 |
A |
A |
|
1332 |
1323 |
8.8 |
1.007 |
|
1.265 |
1.271 |
-0.005 |
0.996 |
|
55.91 |
33.66 |
1.661 |
| 6 |
A |
A |
|
1156 |
1158 |
-1.7 |
0.998 |
|
5.443 |
5.180 |
0.264
1.051 |
|
120.64 |
97.57 |
1.236 |
| 7 |
A |
A |
|
1038 |
1034 |
4.1 |
1.004 |
|
1.073 |
1.079 |
-0.006 |
0.994 |
|
49.31 |
56.81 |
0.868 |
| 8 |
A |
A |
|
769 |
742 |
27.4 |
1.037 |
|
1.286 |
1.280 |
0.005 |
1.004 |
|
27.42 |
46.64 |
0.588 |
| 9 |
A |
A |
|
370 |
435 |
-64.9 |
0.851 |
|
1.077 |
1.081 |
-0.004 |
0.996 |
|
141.85 |
120.64 |
1.176 |
| 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.