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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 CH3D (methane-d)
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 |
|
2899 |
3063 |
-163.9 |
0.946 |
|
1.038 |
1.103 |
-0.064 |
0.942 |
|
11.87 |
19.69 |
0.603 |
| 2 |
A1 |
A1 |
|
2156 |
2933 |
-777.1 |
0.735 |
|
2.234 |
1.008 |
1.226
2.216 |
|
12.08 |
0.00 |
|
| 3 |
A1 |
A1 |
|
1331 |
1333 |
-2.4 |
0.998 |
|
1.163 |
1.178 |
-0.015 |
0.987 |
|
11.09 |
15.99 |
0.693 |
| 4 |
E |
E |
|
2965 |
3062 |
-97.1 |
0.968 |
|
1.103 |
1.103 |
0.000 |
1.000 |
|
39.65 |
19.70 |
2.013 |
| 5 |
E |
E |
|
2965 |
3062 |
-97.1 |
0.968 |
|
1.103 |
1.103 |
0.000 |
1.000 |
|
39.65 |
19.70 |
2.013 |
| 6 |
E |
E |
|
1474 |
1532 |
-58.7 |
0.962 |
|
1.048 |
1.008 |
0.040 |
1.039 |
|
1.94 |
0.00 |
|
| 7 |
E |
E |
|
1474 |
1532 |
-58.7 |
0.962 |
|
1.048 |
1.008 |
0.040 |
1.039 |
|
1.94 |
0.00 |
|
| 8 |
E |
E |
|
1177 |
1333 |
-155.9 |
0.883 |
|
1.508 |
1.178 |
0.330
1.280 |
|
6.75 |
15.99 |
0.422 |
| 9 |
E |
E |
|
1177 |
1333 |
-155.9 |
0.883 |
|
1.508 |
1.178 |
0.330
1.280 |
|
6.75 |
15.99 |
0.422 |
| 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.