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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 CH3 (Methyl 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 |
A1' |
A1' |
|
2951 |
3039 |
-87.9 |
0.971 |
|
|
1.008 |
|
|
0.00 |
0.00 |
|
| 2 |
A2" |
A2" |
|
277 |
376 |
-98.9 |
0.737 |
|
|
1.236 |
|
|
83.24 |
94.03 |
0.885 |
| 3 |
E' |
E' |
|
3110 |
3217 |
-107.2 |
0.967 |
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|
1.119 |
|
|
11.66 |
4.21 |
2.769 |
| 4 |
E' |
E' |
|
3110 |
3217 |
-107.2 |
0.967 |
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1.119 |
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11.66 |
4.21 |
2.769 |
| 5 |
E' |
E' |
|
1384 |
1396 |
-12.1 |
0.991 |
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|
1.102 |
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0.55 |
2.37 |
0.233 |
| 6 |
E' |
E' |
|
1384 |
1396 |
-12.1 |
0.991 |
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1.102 |
|
|
0.55 |
2.37 |
0.233 |
| 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.