Compare vibrational frequencies for two calculations
for AsO2 (Aresenic dioxide)
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 |
A1 |
A1 |
|
869 |
937 |
-67.6 |
0.928 |
|
16.878 |
16.931 |
-0.054 |
0.997 |
|
0.45 |
10.51 |
-10.06 |
0.043 |
|
|
|
|
|
2 |
A1 |
A1 |
|
260 |
284 |
-24.4 |
0.914 |
|
19.579 |
19.507 |
0.072 |
1.004 |
|
17.05 |
34.26 |
-17.21 |
0.498 |
|
|
|
|
|
3 |
B2 |
B2 |
|
1179 |
6176 |
-4996.7 |
0.191 |
|
19.901 |
20.218 |
-0.317 |
0.984 |
|
1064.19 |
1454910.00 |
-1453846.00 |
0.001 |
|
|
|
|
|
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.