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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 HNO2+ (nitrous acid cation)
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' |
|
3425 |
3225 |
200.4 |
1.062 |
|
1.070 |
1.086 |
-0.016 |
0.986 |
|
510.07 |
184.18 |
2.769 |
| 2 |
A' |
A' |
|
1403 |
2882 |
-1478.6 |
0.487 |
|
1.298 |
11.205 |
-9.907
0.116 |
|
114.83 |
3042.18 |
0.038 |
| 3 |
A' |
A' |
|
1303 |
1242 |
61.3 |
1.049 |
|
5.439 |
1.337 |
4.102
4.069 |
|
102.23 |
282.46 |
0.362 |
| 4 |
A' |
A' |
|
1149 |
1110 |
39.2 |
1.035 |
|
14.399 |
6.497 |
7.902
2.216 |
|
203.16 |
27.41 |
7.413 |
| 5 |
A' |
A' |
|
400 |
672 |
-271.6 |
0.596 |
|
8.839 |
6.217 |
2.622
1.422 |
|
15.99 |
6.32 |
2.530 |
| 6 |
A" |
A" |
|
689 |
502 |
186.6 |
1.371 |
|
1.179 |
1.269 |
-0.089 |
0.929 |
|
157.55 |
159.32 |
0.989 |
| 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.