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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 CH2D2 (methane-d2)
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 |
|
2924 |
3062 |
-138.5 |
0.955 |
|
1.063 |
1.103 |
-0.039 |
0.964 |
|
22.02 |
19.69 |
1.118 |
| 2 |
A1 |
A1 |
|
2111 |
2933 |
-821.9 |
0.720 |
|
2.137 |
1.008 |
1.130
2.121 |
|
7.11 |
0.00 |
|
| 3 |
A1 |
A1 |
|
1442 |
1532 |
-90.7 |
0.941 |
|
1.069 |
1.008 |
0.061 |
1.061 |
|
4.09 |
0.00 |
|
| 4 |
A1 |
A1 |
|
1040 |
1333 |
-293.4 |
0.780 |
|
2.274 |
1.178 |
1.096
1.930 |
|
4.47 |
15.99 |
0.280 |
| 5 |
A2 |
A2 |
|
1325 |
1532 |
-207.2 |
0.865 |
|
1.209 |
1.008 |
0.202
1.200 |
|
0.00 |
0.00 |
|
| 6 |
B1 |
B1 |
|
2198 |
3062 |
-864.4 |
0.718 |
|
2.375 |
1.103 |
1.273
2.154 |
|
18.77 |
19.70 |
0.953 |
| 7 |
B1 |
B1 |
|
1257 |
1333 |
-76.4 |
0.943 |
|
1.267 |
1.178 |
0.089 |
1.075 |
|
10.09 |
15.99 |
0.631 |
| 8 |
B2 |
B2 |
|
2966 |
3063 |
-96.4 |
0.969 |
|
1.103 |
1.103 |
0.001 |
1.001 |
|
39.39 |
19.69 |
2.001 |
| 9 |
B2 |
B2 |
|
1109 |
1333 |
-224.1 |
0.832 |
|
1.779 |
1.178 |
0.601
1.510 |
|
7.13 |
15.99 |
0.446 |
| 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.