Compare vibrational frequencies for two calculations
for NO2 (Nitrogen 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 |
|
1449 |
1302 |
147.2 |
1.113 |
|
15.352 |
15.293 |
0.058 |
1.004 |
|
4.19 |
0.23 |
3.97 |
18.625 |
|
46.17 |
3757.60 |
-3711.43 |
0.012 |
2 |
A1 |
A1 |
|
748 |
709 |
38.8 |
1.055 |
|
15.132 |
15.189 |
-0.057 |
0.996 |
|
14.75 |
7.10 |
7.65 |
2.078 |
|
|
2094.67 |
|
|
3 |
B2 |
B2 |
|
1690 |
2142 |
-452.4 |
0.789 |
|
14.617 |
14.624 |
-0.007 |
0.999 |
|
757.20 |
1971.90 |
-1214.70 |
0.384 |
|
14.70 |
0.14 |
14.56 |
106.974 |
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.