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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 CH3CHCH (1-propenyl 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' |
|
3080 |
3145 |
-65.6 |
0.979 |
|
1.095 |
1.111 |
-0.017 |
0.985 |
|
5.48 |
1.11 |
4.933 |
| 2 |
A' |
A' |
|
2954 |
3036 |
-82.0 |
0.973 |
|
1.101 |
1.104 |
-0.003 |
0.998 |
|
39.39 |
12.72 |
3.096 |
| 3 |
A' |
A' |
|
2928 |
2961 |
-32.5 |
0.989 |
|
1.084 |
1.084 |
-0.000 |
1.000 |
|
12.58 |
10.94 |
1.150 |
| 4 |
A' |
A' |
|
2873 |
2932 |
-58.5 |
0.980 |
|
1.038 |
1.036 |
0.002 |
1.002 |
|
36.43 |
20.36 |
1.789 |
| 5 |
A' |
A' |
|
1491 |
1809 |
-318.6 |
0.824 |
|
1.476 |
6.837 |
-5.361
0.216 |
|
2.76 |
3.55 |
0.777 |
| 6 |
A' |
A' |
|
1441 |
1467 |
-25.6 |
0.983 |
|
1.784 |
1.049 |
0.735
1.701 |
|
2.82 |
7.86 |
0.359 |
| 7 |
A' |
A' |
|
1403 |
1384 |
18.8 |
1.014 |
|
1.237 |
1.259 |
-0.022 |
0.983 |
|
1.50 |
2.30 |
0.654 |
| 8 |
A' |
A' |
|
1218 |
1258 |
-40.5 |
0.968 |
|
1.470 |
1.221 |
0.249
1.204 |
|
1.79 |
1.96 |
0.914 |
| 9 |
A' |
A' |
|
1102 |
1103 |
-1.4 |
0.999 |
|
1.905 |
2.045 |
-0.140
0.932 |
|
6.63 |
7.95 |
0.833 |
| 10 |
A' |
A' |
|
898 |
922 |
-24.0 |
0.974 |
|
1.568 |
1.706 |
-0.139
0.919 |
|
0.07 |
2.71 |
0.025 |
| 11 |
A' |
A' |
|
822 |
816 |
6.0 |
1.007 |
|
1.493 |
1.303 |
0.191
1.146 |
|
11.05 |
16.51 |
0.670 |
| 12 |
A' |
A' |
|
399 |
402 |
-2.5 |
0.994 |
|
2.362 |
2.290 |
0.072 |
1.032 |
|
4.92 |
7.97 |
0.617 |
| 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.