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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 CH2CHCONH2 (Acrylamide)
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 |
|
3570 |
3540 |
30.1 |
1.008 |
|
1.106 |
1.104 |
0.002 |
1.002 |
|
54.54 |
43.21 |
1.262 |
| 2 |
A |
A |
|
3453 |
3413 |
40.4 |
1.012 |
|
1.047 |
1.046 |
0.001 |
1.001 |
|
67.26 |
59.65 |
1.128 |
| 3 |
A |
A |
|
3094 |
3134 |
-40.1 |
0.987 |
|
1.118 |
1.118 |
-0.001 |
0.999 |
|
3.80 |
2.28 |
1.667 |
| 4 |
A |
A |
|
3021 |
3046 |
-25.4 |
0.992 |
|
1.087 |
1.084 |
0.002 |
1.002 |
|
14.59 |
8.95 |
1.631 |
| 5 |
A |
A |
|
3004 |
3033 |
-28.9 |
0.990 |
|
1.069 |
1.068 |
0.001 |
1.001 |
|
11.93 |
4.60 |
2.593 |
| 6 |
A |
A |
|
1769 |
1713 |
56.0 |
1.033 |
|
8.363 |
7.847 |
0.516
1.066 |
|
353.89 |
213.81 |
1.655 |
| 7 |
A |
A |
|
1674 |
1623 |
51.2 |
1.032 |
|
4.634 |
4.872 |
-0.238
0.951 |
|
59.00 |
22.82 |
2.585 |
| 8 |
A |
A |
|
1616 |
1570 |
46.0 |
1.029 |
|
1.226 |
1.243 |
-0.017 |
0.986 |
|
150.12 |
111.82 |
1.343 |
| 9 |
A |
A |
|
1423 |
1400 |
23.0 |
1.016 |
|
1.360 |
1.383 |
-0.023 |
0.983 |
|
109.98 |
85.59 |
1.285 |
| 10 |
A |
A |
|
1329 |
1312 |
17.1 |
1.013 |
|
1.870 |
1.979 |
-0.109
0.945 |
|
72.88 |
62.44 |
1.167 |
| 11 |
A |
A |
|
1267 |
1248 |
19.4 |
1.016 |
|
1.670 |
1.534 |
0.137
1.089 |
|
138.33 |
69.55 |
1.989 |
| 12 |
A |
A |
|
1100 |
1076 |
24.3 |
1.023 |
|
1.983 |
1.955 |
0.028 |
1.014 |
|
6.25 |
4.00 |
1.563 |
| 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.