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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 CH3COCH2 (Acetonyl 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' |
|
3100 |
3175 |
-75.3 |
0.976 |
|
1.121 |
1.121 |
-0.001 |
0.999 |
|
5.32 |
2.57 |
2.071 |
| 2 |
A' |
A' |
|
3001 |
3065 |
-63.9 |
0.979 |
|
1.053 |
1.104 |
-0.051 |
0.954 |
|
7.20 |
4.64 |
1.551 |
| 3 |
A' |
A' |
|
2979 |
3054 |
-74.5 |
0.976 |
|
1.102 |
1.051 |
0.051 |
1.048 |
|
11.09 |
0.70 |
15.819 |
| 4 |
A' |
A' |
|
2883 |
2935 |
-51.6 |
0.982 |
|
1.039 |
1.037 |
0.002 |
1.002 |
|
11.26 |
0.26 |
43.349 |
| 5 |
A' |
A' |
|
1462 |
1985 |
-522.6 |
0.737 |
|
1.855 |
11.995 |
-10.140
0.155 |
|
35.82 |
775.10 |
0.046 |
| 6 |
A' |
A' |
|
1457 |
1442 |
15.9 |
1.011 |
|
1.058 |
1.054 |
0.004 |
1.004 |
|
8.17 |
11.95 |
0.684 |
| 7 |
A' |
A' |
|
1402 |
1417 |
-15.3 |
0.989 |
|
1.415 |
1.226 |
0.190
1.155 |
|
15.61 |
31.04 |
0.503 |
| 8 |
A' |
A' |
|
1383 |
1360 |
23.3 |
1.017 |
|
2.053 |
1.370 |
0.682
1.498 |
|
2.69 |
47.00 |
0.057 |
| 9 |
A' |
A' |
|
1217 |
1222 |
-5.3 |
0.996 |
|
2.881 |
2.683 |
0.198
1.074 |
|
55.22 |
102.87 |
0.537 |
| 10 |
A' |
A' |
|
1033 |
1039 |
-5.8 |
0.994 |
|
1.787 |
1.602 |
0.185
1.115 |
|
1.95 |
7.03 |
0.277 |
| 11 |
A' |
A' |
|
907 |
866 |
41.2 |
1.048 |
|
1.607 |
1.593 |
0.014 |
1.009 |
|
12.47 |
14.48 |
0.861 |
| 12 |
A' |
A' |
|
796 |
783 |
12.3 |
1.016 |
|
3.258 |
3.440 |
-0.182
0.947 |
|
0.11 |
1.00 |
0.108 |
| 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.