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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 D2S (Hydrogen sulfide-d2)
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 |
|
1881 |
2638 |
-757.0 |
0.713 |
|
2.121 |
1.035 |
1.086
2.048 |
|
4.09 |
5.91 |
0.692 |
| 2 |
A1 |
A1 |
|
883 |
1206 |
-323.7 |
0.732 |
|
2.130 |
1.040 |
1.090
2.048 |
|
4.48 |
5.73 |
0.782 |
| 3 |
B2 |
B2 |
|
1893 |
2664 |
-770.6 |
0.711 |
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2.142 |
1.040 |
1.101
2.058 |
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6.54 |
9.30 |
0.703 |
| scaled by |
|
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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.