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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 C3H5Cl (1-Propene, 3-chloro-)
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 |
|
3071 |
3138 |
-66.9 |
0.979 |
|
1.116 |
1.117 |
-0.001 |
0.999 |
|
17.97 |
4.98 |
3.606 |
| 2 |
A |
A |
|
3022 |
3050 |
-27.8 |
0.991 |
|
1.098 |
1.067 |
0.031 |
1.029 |
|
8.61 |
3.19 |
2.700 |
| 3 |
A |
A |
|
3007 |
3024 |
-16.6 |
0.994 |
|
1.106 |
1.084 |
0.022 |
1.021 |
|
6.50 |
7.82 |
0.831 |
| 4 |
A |
A |
|
2995 |
3009 |
-13.4 |
0.996 |
|
1.063 |
1.108 |
-0.045 |
0.959 |
|
8.08 |
5.41 |
1.494 |
| 5 |
A |
A |
|
2951 |
2956 |
-5.2 |
0.998 |
|
1.059 |
1.059 |
0.001 |
1.001 |
|
23.06 |
14.48 |
1.593 |
| 6 |
A |
A |
|
1688 |
1642 |
46.3 |
1.028 |
|
4.209 |
4.442 |
-0.233
0.948 |
|
0.79 |
5.45 |
0.145 |
| 7 |
A |
A |
|
1470 |
1449 |
20.7 |
1.014 |
|
1.127 |
1.082 |
0.045 |
1.041 |
|
3.91 |
5.40 |
0.725 |
| 8 |
A |
A |
|
1427 |
1404 |
23.3 |
1.017 |
|
1.166 |
1.197 |
-0.030 |
0.975 |
|
8.34 |
5.35 |
1.561 |
| 9 |
A |
A |
|
1303 |
1308 |
-4.5 |
0.997 |
|
1.262 |
1.355 |
-0.093 |
0.931 |
|
19.08 |
24.65 |
0.774 |
| 10 |
A |
A |
|
1280 |
1272 |
8.4 |
1.007 |
|
1.206 |
1.285 |
-0.079 |
0.938 |
|
46.11 |
0.19 |
236.950 |
| 11 |
A |
A |
|
1209 |
1177 |
32.7 |
1.028 |
|
1.279 |
1.056 |
0.223
1.211 |
|
0.58 |
3.12 |
0.185 |
| 12 |
A |
A |
|
1097 |
1042 |
54.5 |
1.052 |
|
1.442 |
1.451 |
-0.009 |
0.994 |
|
1.45 |
2.51 |
0.576 |
| 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.