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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 CCl2- (dichloromethylene anion)
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 |
|
491 |
549 |
-58.6 |
0.893 |
|
13.536 |
13.700 |
-0.164
0.988 |
|
74.28 |
39.49 |
1.881 |
| 2 |
A1 |
A1 |
|
209 |
234 |
-25.2 |
0.892 |
|
33.296 |
32.342 |
0.954
1.029 |
|
8.03 |
4.31 |
1.862 |
| 3 |
B2 |
B2 |
|
298 |
450 |
-152.3 |
0.662 |
|
13.992 |
13.984 |
0.009 |
1.001 |
|
451.65 |
270.31 |
1.671 |
| 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.