Compare vibrational frequencies for two calculations
for HCS (Thioformyl radical)
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) |
|
Raman Activity (Å4/u) |
mode number |
A |
B |
|
A |
B |
diff. |
ratio |
|
A |
B |
diff. |
ratio |
|
A |
B |
diff. |
ratio |
|
A |
B |
diff. |
ratio |
1 |
A' |
A' |
|
3033 |
3009 |
23.9 |
1.008 |
|
1.089 |
1.108 |
-0.019 |
0.983 |
|
7.97 |
47.46 |
-39.49 |
0.168 |
|
|
|
|
|
2 |
A' |
A' |
|
928 |
1517 |
-589.2 |
0.612 |
|
7.070 |
8.691 |
-1.621 |
0.813 |
|
0.90 |
296.82 |
-295.92 |
0.003 |
|
|
|
|
|
3 |
A' |
A' |
|
887 |
845 |
41.4 |
1.049 |
|
1.234 |
1.183 |
0.051 |
1.043 |
|
26.42 |
148.58 |
-122.16 |
0.178 |
|
|
|
|
|
scaled by |
|
|
0.8985 |
0.943 |
19 08 20 15 07
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.