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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 N2O3 (Dinitrogen trioxide)
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' |
|
1889 |
1758 |
131.4 |
1.075 |
|
14.853 |
14.611 |
0.242
1.017 |
|
247.40 |
169.05 |
1.463 |
| 2 |
A' |
A' |
|
1774 |
1689 |
85.2 |
1.050 |
|
14.566 |
14.848 |
-0.282
0.981 |
|
669.73 |
235.15 |
2.848 |
| 3 |
A' |
A' |
|
1448 |
1246 |
201.9 |
1.162 |
|
15.129 |
15.247 |
-0.117
0.992 |
|
131.20 |
291.37 |
0.450 |
| 4 |
A' |
A' |
|
834 |
725 |
109.4 |
1.151 |
|
15.116 |
15.166 |
-0.050 |
0.997 |
|
2.97 |
118.84 |
0.025 |
| 5 |
A' |
A' |
|
780 |
581 |
199.3 |
1.343 |
|
14.909 |
14.779 |
0.130
1.009 |
|
78.22 |
3.06 |
25.605 |
| 6 |
A' |
A' |
|
403 |
293 |
110.4 |
1.377 |
|
14.974 |
15.432 |
-0.458
0.970 |
|
50.59 |
2.09 |
24.226 |
| 7 |
A' |
A' |
|
335 |
169 |
166.2 |
1.983 |
|
15.827 |
15.356 |
0.471
1.031 |
|
1.26 |
0.56 |
2.247 |
| 8 |
A" |
A" |
|
617 |
405 |
211.8 |
1.523 |
|
14.350 |
14.373 |
-0.022 |
0.998 |
|
28.92 |
3.98 |
7.261 |
| 9 |
A" |
A" |
|
103 |
165 |
-61.5 |
0.627 |
|
14.927 |
15.089 |
-0.163
0.989 |
|
1.66 |
0.14 |
11.543 |
| 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.