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Computational Chemistry Comparison and Benchmark DataBase
Release 21 (August 2020) 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 C2H2O4 (Oxalic 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 |
Ag |
Ag |
|
3641 |
3393 |
247.2 |
1.073 |
|
1.066 |
1.064 |
0.002 |
1.002 |
|
0.00 |
0.00 |
|
| 2 |
Ag |
Ag |
|
1872 |
1733 |
138.8 |
1.080 |
|
11.376 |
11.400 |
-0.023 |
0.998 |
|
0.00 |
0.00 |
|
| 3 |
Ag |
Ag |
|
1430 |
1413 |
16.8 |
1.012 |
|
5.136 |
3.093 |
2.043
1.660 |
|
0.00 |
0.00 |
|
| 4 |
Ag |
Ag |
|
1217 |
1183 |
34.9 |
1.029 |
|
1.527 |
1.682 |
-0.155
0.908 |
|
0.00 |
0.00 |
|
| 5 |
Ag |
Ag |
|
790 |
789 |
0.7 |
1.001 |
|
3.777 |
10.583 |
-6.806
0.357 |
|
0.00 |
0.00 |
|
| 6 |
Ag |
Ag |
|
552 |
540 |
12.0 |
1.022 |
|
8.311 |
8.219 |
0.092 |
1.011 |
|
0.00 |
0.00 |
|
| 7 |
Ag |
Ag |
|
418 |
396 |
22.8 |
1.058 |
|
8.537 |
6.938 |
1.598
1.230 |
|
0.00 |
0.00 |
|
| 8 |
Au |
Au |
|
623 |
679 |
-55.7 |
0.918 |
|
1.067 |
1.065 |
0.002 |
1.002 |
|
281.65 |
232.45 |
1.212 |
| 9 |
Au |
Au |
|
417 |
427 |
-9.5 |
0.978 |
|
2.304 |
12.359 |
-10.055
0.186 |
|
17.40 |
60.96 |
0.285 |
| 10 |
Au |
Au |
|
109 |
120 |
-10.9 |
0.910 |
|
10.368 |
10.883 |
-0.516
0.953 |
|
8.02 |
5.19 |
1.546 |
| 11 |
Bg |
Bg |
|
830 |
736 |
94.3 |
1.128 |
|
11.898 |
4.360 |
7.538
2.729 |
|
0.00 |
0.00 |
|
| 12 |
Bg |
Bg |
|
615 |
659 |
-43.8 |
0.934 |
|
1.112 |
1.299 |
-0.187
0.856 |
|
0.00 |
0.00 |
|
| 13 |
Bu |
Bu |
|
3640 |
3397 |
242.5 |
1.071 |
|
1.065 |
1.065 |
-0.000 |
1.000 |
|
282.77 |
275.35 |
1.027 |
| 14 |
Bu |
Bu |
|
1861 |
1757 |
104.1 |
1.059 |
|
9.967 |
8.511 |
1.456
1.171 |
|
680.89 |
301.53 |
2.258 |
| 15 |
Bu |
Bu |
|
1318 |
1293 |
24.5 |
1.019 |
|
1.844 |
1.715 |
0.129
1.075 |
|
63.64 |
863.56 |
0.074 |
| 16 |
Bu |
Bu |
|
1192 |
1163 |
29.3 |
1.025 |
|
2.457 |
3.201 |
-0.744
0.768 |
|
10.51 |
11.37 |
0.924 |
| 17 |
Bu |
Bu |
|
631 |
626 |
4.6 |
1.007 |
|
3.698 |
8.355 |
-4.657
0.443 |
|
177.12 |
22.83 |
7.759 |
| 18 |
Bu |
Bu |
|
270 |
264 |
6.8 |
1.026 |
|
6.665 |
6.584 |
0.081 |
1.012 |
|
51.99 |
51.89 |
1.002 |
| 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.