|
Computational Chemistry Comparison and Benchmark DataBase
Release 18 (October 2016) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Comparisons > Vibrations > Vibrations > 2 calculations
|
Compare vibrational frequencies for two calculations
for CH3O+ (Methoxy 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 |
A1 |
A1 |
|
2834 |
2654 |
179.8 |
1.068 |
|
1.018 |
1.017 |
0.001 |
1.001 |
|
63.12 |
322.11 |
0.196 |
| 2 |
A1 |
A1 |
|
1372 |
1247 |
124.7 |
1.100 |
|
1.120 |
1.097 |
0.023 |
1.021 |
|
31.65 |
144.73 |
0.219 |
| 3 |
A1 |
A1 |
|
678 |
1055 |
-377.5 |
0.642 |
|
10.609 |
13.370 |
-2.761
0.793 |
|
5.03 |
273.92 |
0.018 |
| 4 |
E |
E |
|
2950 |
2727 |
223.2 |
1.082 |
|
1.107 |
1.088 |
0.019 |
1.018 |
|
52.87 |
154.34 |
0.343 |
| 5 |
E |
E |
|
2950 |
2727 |
223.2 |
1.082 |
|
1.107 |
1.088 |
0.019 |
1.018 |
|
52.87 |
154.34 |
0.343 |
| 6 |
E |
E |
|
1346 |
1159 |
186.9 |
1.161 |
|
1.045 |
1.033 |
0.012 |
1.011 |
|
44.11 |
71.95 |
0.613 |
| 7 |
E |
E |
|
1346 |
1159 |
186.9 |
1.161 |
|
1.045 |
1.033 |
0.012 |
1.011 |
|
44.11 |
71.95 |
0.613 |
| 8 |
E |
E |
|
975 |
819 |
155.8 |
1.190 |
|
1.248 |
1.340 |
-0.092 |
0.931 |
|
0.50 |
13.54 |
0.037 |
| 9 |
E |
E |
|
975 |
819 |
155.8 |
1.190 |
|
1.248 |
1.340 |
-0.092 |
0.931 |
|
0.50 |
13.54 |
0.037 |
| 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.