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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 CH3COCH3 (Acetone)
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 |
|
2986 |
3051 |
-64.9 |
0.979 |
|
1.103 |
1.104 |
-0.001 |
0.999 |
|
14.08 |
5.03 |
2.802 |
| 2 |
A1 |
A1 |
|
2886 |
2932 |
-46.3 |
0.984 |
|
1.039 |
1.037 |
0.003 |
1.003 |
|
11.97 |
4.65 |
2.575 |
| 3 |
A1 |
A1 |
|
1817 |
1689 |
127.1 |
1.075 |
|
10.563 |
8.720 |
1.843
1.211 |
|
229.46 |
89.53 |
2.563 |
| 4 |
A1 |
A1 |
|
1450 |
1447 |
3.4 |
1.002 |
|
1.055 |
1.072 |
-0.017 |
0.984 |
|
20.94 |
25.03 |
0.837 |
| 5 |
A1 |
A1 |
|
1389 |
1361 |
28.5 |
1.021 |
|
1.241 |
1.239 |
0.002 |
1.002 |
|
8.07 |
14.03 |
0.575 |
| 6 |
A1 |
A1 |
|
1070 |
1051 |
18.4 |
1.018 |
|
1.530 |
1.552 |
-0.022 |
0.986 |
|
0.59 |
0.12 |
5.125 |
| 7 |
A1 |
A1 |
|
760 |
768 |
-8.0 |
0.990 |
|
3.567 |
3.625 |
-0.059 |
0.984 |
|
0.04 |
0.79 |
0.048 |
| 8 |
A1 |
A1 |
|
360 |
363 |
-2.7 |
0.993 |
|
2.224 |
2.193 |
0.030 |
1.014 |
|
1.31 |
1.00 |
1.306 |
| 9 |
A2 |
A2 |
|
2928 |
3003 |
-75.1 |
0.975 |
|
1.100 |
1.101 |
-0.000 |
1.000 |
|
0.00 |
0.00 |
|
| 10 |
A2 |
A2 |
|
1447 |
1441 |
5.7 |
1.004 |
|
1.052 |
1.055 |
-0.003 |
0.997 |
|
0.00 |
0.00 |
|
| 11 |
A2 |
A2 |
|
881 |
870 |
11.0 |
1.013 |
|
1.206 |
1.203 |
0.004 |
1.003 |
|
0.00 |
0.00 |
|
| 12 |
A2 |
A2 |
|
46 |
56 |
-10.6 |
0.812 |
|
1.018 |
1.019 |
-0.001 |
0.999 |
|
0.00 |
0.00 |
|
| 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.