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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 H2OH2CO (water formaldehyde dimer)
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 |
|
3744 |
3659 |
84.5 |
1.023 |
|
1.081 |
1.078 |
0.003 |
1.003 |
|
118.29 |
89.54 |
1.321 |
| 2 |
A |
A |
|
3634 |
3513 |
121.2 |
1.034 |
|
1.048 |
1.049 |
-0.001 |
0.999 |
|
85.36 |
97.82 |
0.873 |
| 3 |
A |
A |
|
2947 |
2970 |
-23.0 |
0.992 |
|
1.119 |
1.121 |
-0.002 |
0.998 |
|
73.03 |
58.51 |
1.248 |
| 4 |
A |
A |
|
2864 |
2875 |
-11.4 |
0.996 |
|
1.053 |
1.049 |
0.004 |
1.004 |
|
54.16 |
54.27 |
0.998 |
| 5 |
A |
A |
|
1803 |
1664 |
139.7 |
1.084 |
|
7.074 |
3.577 |
3.497
1.978 |
|
150.99 |
30.43 |
4.962 |
| 6 |
A |
A |
|
1659 |
1659 |
0.0 |
1.000 |
|
1.079 |
1.163 |
-0.085 |
0.927 |
|
101.81 |
97.27 |
1.047 |
| 7 |
A |
A |
|
1503 |
1483 |
20.7 |
1.014 |
|
1.106 |
1.205 |
-0.099 |
0.918 |
|
15.75 |
10.85 |
1.451 |
| 8 |
A |
A |
|
1247 |
1226 |
21.3 |
1.017 |
|
1.338 |
1.325 |
0.013 |
1.010 |
|
16.97 |
4.73 |
3.584 |
| 9 |
A |
A |
|
1212 |
1157 |
55.0 |
1.048 |
|
1.363 |
1.355 |
0.009 |
1.006 |
|
0.77 |
4.56 |
0.169 |
| 10 |
A |
A |
|
471 |
556 |
-85.1 |
0.847 |
|
1.056 |
1.046 |
0.010 |
1.009 |
|
246.88 |
247.85 |
0.996 |
| 11 |
A |
A |
|
274 |
313 |
-39.1 |
0.875 |
|
1.103 |
1.082 |
0.021 |
1.020 |
|
115.42 |
86.39 |
1.336 |
| 12 |
A |
A |
|
171 |
215 |
-43.6 |
0.797 |
|
1.098 |
1.084 |
0.014 |
1.013 |
|
27.62 |
41.21 |
0.670 |
| 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.