Compare vibrational frequencies for two calculations
for BrOO (Bromine 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 |
A' |
A' |
|
1796 |
1647 |
149.0 |
1.090 |
|
15.995 |
17.393 |
-1.398 |
0.920 |
|
0.18 |
1067.71 |
-1067.53 |
0.000 |
|
47.71 |
1888.68 |
-1840.97 |
0.025 |
2 |
A' |
A' |
|
64 |
949 |
-885.4 |
0.067 |
|
17.908 |
17.021 |
0.887 |
1.052 |
|
0.13 |
65.28 |
-65.14 |
0.002 |
|
3.32 |
489.59 |
-486.27 |
0.007 |
3 |
A' |
A' |
|
29 |
408 |
-379.7 |
0.070 |
|
18.403 |
18.070 |
0.332 |
1.018 |
|
0.00 |
7.07 |
-7.06 |
0.001 |
|
1.63 |
4.18 |
-2.55 |
0.390 |
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.