Compare vibrational frequencies for two calculations
for HOBr+ (Hypobromous acid 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) |
|
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' |
|
3477 |
3209 |
268.2 |
1.084 |
|
1.069 |
1.069 |
-0.001 |
0.999 |
|
495.10 |
815.72 |
-320.62 |
0.607 |
|
|
|
|
|
2 |
A' |
A' |
|
1201 |
1126 |
74.8 |
1.066 |
|
1.073 |
1.178 |
-0.105 |
0.911 |
|
123.92 |
254.32 |
-130.40 |
0.487 |
|
|
|
|
|
3 |
A' |
A' |
|
765 |
949 |
-184.3 |
0.806 |
|
15.198 |
6.713 |
8.485 |
2.264 |
|
36.99 |
1.24 |
35.75 |
29.899 |
|
|
|
|
|
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.