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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 HOClO (Chlorous 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 |
|
3614 |
3444 |
169.8 |
1.049 |
|
1.068 |
1.068 |
0.000 |
1.000 |
|
133.50 |
57.51 |
2.321 |
| 2 |
A |
A |
|
1264 |
1135 |
128.3 |
1.113 |
|
1.097 |
1.132 |
-0.035 |
0.969 |
|
63.09 |
86.75 |
0.727 |
| 3 |
A |
A |
|
778 |
1102 |
-323.7 |
0.706 |
|
17.881 |
10.844 |
7.037
1.649 |
|
92.19 |
85.83 |
1.074 |
| 4 |
A |
A |
|
747 |
545 |
202.3 |
1.371 |
|
15.800 |
16.933 |
-1.133
0.933 |
|
35.61 |
148.61 |
0.240 |
| 5 |
A |
A |
|
384 |
397 |
-13.6 |
0.966 |
|
2.753 |
1.270 |
1.483
2.168 |
|
132.14 |
153.01 |
0.864 |
| 6 |
A |
A |
|
267 |
285 |
-17.8 |
0.937 |
|
1.668 |
5.970 |
-4.302
0.279 |
|
62.56 |
2.12 |
29.571 |
| 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.