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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 HCCO (ketenyl 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' |
|
3279 |
3176 |
103.0 |
1.032 |
|
1.123 |
1.099 |
0.023 |
1.021 |
|
106.78 |
41.80 |
2.555 |
| 2 |
A' |
A' |
|
1880 |
2328 |
-448.2 |
0.807 |
|
9.103 |
11.728 |
-2.626
0.776 |
|
89.18 |
1048.83 |
0.085 |
| 3 |
A' |
A' |
|
1255 |
1235 |
19.5 |
1.016 |
|
8.097 |
4.725 |
3.372
1.714 |
|
15.88 |
27.38 |
0.580 |
| 4 |
A' |
A' |
|
556 |
651 |
-94.4 |
0.855 |
|
4.006 |
1.295 |
2.711
3.094 |
|
2.10 |
158.78 |
0.013 |
| 5 |
A' |
A' |
|
85 |
583 |
-497.5 |
0.146 |
|
1.447 |
9.750 |
-8.303
0.148 |
|
168.96 |
29.46 |
5.734 |
| 6 |
A" |
A" |
|
481 |
505 |
-23.2 |
0.954 |
|
3.649 |
4.617 |
-0.968
0.790 |
|
9.33 |
4.88 |
1.914 |
| 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.