Compare vibrational frequencies for two calculations
for O3H+ (protonated ozone)
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' |
|
3430 |
2967 |
462.9 |
1.156 |
|
1.071 |
1.080 |
-0.009 |
0.992 |
|
441.50 |
446.49 |
-4.99 |
0.989 |
|
|
|
|
|
2 |
A' |
A' |
|
1779 |
1878 |
-98.8 |
0.947 |
|
8.803 |
9.916 |
-1.113 |
0.888 |
|
2.92 |
904.45 |
-901.54 |
0.003 |
|
|
|
|
|
3 |
A' |
A' |
|
1447 |
1337 |
110.1 |
1.082 |
|
1.226 |
1.308 |
-0.082 |
0.937 |
|
144.26 |
140.67 |
3.58 |
1.025 |
|
|
|
|
|
4 |
A' |
A' |
|
862 |
690 |
171.9 |
1.249 |
|
11.893 |
11.682 |
0.211 |
1.018 |
|
27.35 |
62.59 |
-35.24 |
0.437 |
|
|
|
|
|
5 |
A' |
A' |
|
652 |
553 |
99.0 |
1.179 |
|
8.490 |
4.642 |
3.849 |
1.829 |
|
6.49 |
25.31 |
-18.83 |
0.256 |
|
|
|
|
|
6 |
A" |
A" |
|
406 |
877 |
-470.7 |
0.463 |
|
1.163 |
1.311 |
-0.148 |
0.887 |
|
201.06 |
185.44 |
15.62 |
1.084 |
|
|
|
|
|
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.