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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 H2CN (H2CN)
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 |
A1 |
A1 |
|
2908 |
2920 |
-12.7 |
0.996 |
|
1.047 |
1.058 |
-0.011 |
0.989 |
|
0.22 |
0.00 |
47.956 |
| 2 |
A1 |
A1 |
|
1473 |
1959 |
-486.5 |
0.752 |
|
1.770 |
8.939 |
-7.169
0.198 |
|
12.22 |
13.28 |
0.920 |
| 3 |
A1 |
A1 |
|
1292 |
1376 |
-83.9 |
0.939 |
|
2.099 |
1.065 |
1.035
1.972 |
|
0.02 |
17.04 |
0.001 |
| 4 |
B1 |
B1 |
|
928 |
1106 |
-178.2 |
0.839 |
|
1.345 |
1.362 |
-0.017 |
0.988 |
|
31.84 |
32.23 |
0.988 |
| 5 |
B2 |
B2 |
|
2983 |
2984 |
-1.0 |
1.000 |
|
1.116 |
1.113 |
0.003 |
1.003 |
|
16.39 |
11.27 |
1.454 |
| 6 |
B2 |
B2 |
|
964 |
929 |
34.9 |
1.038 |
|
1.326 |
1.353 |
-0.027 |
0.980 |
|
15.05 |
7.11 |
2.117 |
| 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.