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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 ClOO (chloroperoxy radical)
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' |
|
1070 |
1630 |
-560.1 |
0.656 |
|
16.075 |
18.094 |
-2.019
0.888 |
|
24.23 |
139.55 |
0.174 |
| 2 |
A' |
A' |
|
642 |
1030 |
-388.1 |
0.623 |
|
17.468 |
17.029 |
0.439
1.026 |
|
18.33 |
33.35 |
0.550 |
| 3 |
A' |
A' |
|
407 |
468 |
-61.3 |
0.869 |
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20.278 |
18.242 |
2.036
1.112 |
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1.58 |
3.07 |
0.516 |
| 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.