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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 HOBr+ (Hypobromous acid 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 |
A' |
A' |
|
3477 |
3209 |
268.2 |
1.084 |
|
1.069 |
1.069 |
-0.001 |
0.999 |
|
495.10 |
815.72 |
0.607 |
| 2 |
A' |
A' |
|
1201 |
1126 |
74.8 |
1.066 |
|
1.073 |
1.178 |
-0.105
0.911 |
|
123.92 |
254.32 |
0.487 |
| 3 |
A' |
A' |
|
765 |
949 |
-184.3 |
0.806 |
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15.198 |
6.713 |
8.485
2.264 |
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36.99 |
1.24 |
29.899 |
| 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.