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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 SO2+ (Sulfur dioxide cation)
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 |
|
1118 |
1039 |
79.1 |
1.076 |
|
16.989 |
17.212 |
-0.223
0.987 |
|
1.18 |
2.62 |
0.451 |
| 2 |
A1 |
A1 |
|
406 |
387 |
18.5 |
1.048 |
|
19.782 |
19.488 |
0.294
1.015 |
|
23.68 |
27.00 |
0.877 |
| 3 |
B2 |
B2 |
|
1658 |
3699 |
-2040.5 |
0.448 |
|
20.650 |
20.835 |
-0.185
0.991 |
|
874.03 |
42935.23 |
0.020 |
| 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.