Compare vibrational frequencies for two calculations
for HNS- (Sulfur imide anion)
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' |
|
3190 |
3108 |
82.1 |
1.026 |
|
1.077 |
1.077 |
-0.000 |
1.000 |
|
81.20 |
131.02 |
-49.83 |
0.620 |
|
|
|
|
|
2 |
A' |
A' |
|
1155 |
1196 |
-41.1 |
0.966 |
|
1.096 |
1.090 |
0.006 |
1.005 |
|
17.73 |
15.83 |
1.91 |
1.120 |
|
|
|
|
|
3 |
A' |
A' |
|
696 |
821 |
-125.8 |
0.847 |
|
13.339 |
14.651 |
-1.312 |
0.910 |
|
17.00 |
37.93 |
-20.93 |
0.448 |
|
|
|
|
|
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.