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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 NH2COOH (Carbamic acid)
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' |
|
3673 |
3593 |
79.8 |
1.022 |
|
1.066 |
1.107 |
-0.041 |
0.963 |
|
136.42 |
83.54 |
1.633 |
| 2 |
A' |
A' |
|
3592 |
3533 |
58.6 |
1.017 |
|
1.108 |
1.065 |
0.044 |
1.041 |
|
89.58 |
88.19 |
1.016 |
| 3 |
A' |
A' |
|
3472 |
3462 |
10.0 |
1.003 |
|
1.046 |
1.045 |
0.001 |
1.001 |
|
74.00 |
80.64 |
0.918 |
| 4 |
A' |
A' |
|
1813 |
1787 |
25.8 |
1.014 |
|
8.088 |
8.168 |
-0.080 |
0.990 |
|
689.22 |
468.27 |
1.472 |
| 5 |
A' |
A' |
|
1606 |
1560 |
46.3 |
1.030 |
|
1.300 |
1.322 |
-0.021 |
0.984 |
|
165.83 |
147.98 |
1.121 |
| 6 |
A' |
A' |
|
1426 |
1391 |
35.2 |
1.025 |
|
2.870 |
2.744 |
0.126
1.046 |
|
189.15 |
133.74 |
1.414 |
| 7 |
A' |
A' |
|
1228 |
1187 |
41.1 |
1.035 |
|
1.586 |
1.480 |
0.107
1.072 |
|
228.06 |
211.00 |
1.081 |
| 8 |
A' |
A' |
|
1072 |
1040 |
32.1 |
1.031 |
|
1.659 |
1.735 |
-0.076 |
0.956 |
|
46.16 |
32.52 |
1.419 |
| 9 |
A' |
A' |
|
958 |
917 |
41.2 |
1.045 |
|
4.246 |
4.625 |
-0.380
0.918 |
|
20.08 |
43.42 |
0.462 |
| 10 |
A' |
A' |
|
580 |
550 |
29.4 |
1.053 |
|
4.432 |
4.540 |
-0.108
0.976 |
|
49.97 |
36.87 |
1.355 |
| 11 |
A' |
A' |
|
479 |
463 |
15.9 |
1.034 |
|
2.737 |
2.718 |
0.019 |
1.007 |
|
6.49 |
6.59 |
0.985 |
| 12 |
A" |
A" |
|
788 |
727 |
61.0 |
1.084 |
|
9.705 |
8.412 |
1.293
1.154 |
|
86.34 |
34.76 |
2.484 |
| 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.