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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 O3H+ (protonated ozone)
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' |
|
3430 |
3093 |
337.0 |
1.109 |
|
1.071 |
1.069 |
0.002 |
1.001 |
|
441.50 |
545.25 |
0.810 |
| 2 |
A' |
A' |
|
1779 |
1522 |
256.9 |
1.169 |
|
8.803 |
4.809 |
3.994
1.830 |
|
2.92 |
122.00 |
0.024 |
| 3 |
A' |
A' |
|
1447 |
1351 |
96.9 |
1.072 |
|
1.226 |
1.436 |
-0.210
0.854 |
|
144.26 |
26.01 |
5.545 |
| 4 |
A' |
A' |
|
862 |
607 |
254.7 |
1.420 |
|
11.893 |
6.907 |
4.986
1.722 |
|
27.35 |
31.93 |
0.857 |
| 5 |
A' |
A' |
|
652 |
340 |
311.4 |
1.915 |
|
8.490 |
12.323 |
-3.833
0.689 |
|
6.49 |
143.00 |
0.045 |
| 6 |
A" |
A" |
|
406 |
756 |
-349.8 |
0.537 |
|
1.163 |
1.141 |
0.022 |
1.019 |
|
201.06 |
161.07 |
1.248 |
| 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.