Compare vibrational frequencies for two calculations
for CH3 (Methyl radical)
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' |
|
2951 |
3036 |
-84.5 |
0.972 |
|
1.008 |
1.008 |
0.000 |
1.000 |
|
0.00 |
0.00 |
0.00 |
|
|
123.70 |
106.14 |
17.56 |
1.165 |
| 2 |
A2" |
A2" |
|
277 |
380 |
-103.2 |
0.728 |
|
|
1.236 |
|
|
|
83.24 |
93.99 |
-10.76 |
0.886 |
|
|
0.00 |
|
|
| 3 |
E' |
E' |
|
3110 |
3214 |
-103.7 |
0.968 |
|
1.119 |
1.119 |
0.000 |
1.000 |
|
11.66 |
4.23 |
7.43 |
2.755 |
|
37.18 |
31.29 |
5.89 |
1.188 |
| 4 |
E' |
E' |
|
3110 |
3214 |
-103.7 |
0.968 |
|
|
1.119 |
|
|
|
11.66 |
4.23 |
7.43 |
2.755 |
|
|
31.29 |
|
|
| 5 |
E' |
E' |
|
1384 |
1396 |
-12.8 |
0.991 |
|
1.102 |
1.102 |
-0.000 |
1.000 |
|
0.55 |
2.35 |
-1.80 |
0.235 |
|
3.76 |
3.79 |
-0.04 |
0.990 |
| 6 |
E' |
E' |
|
1384 |
1396 |
-12.8 |
0.991 |
|
|
1.102 |
|
|
|
0.55 |
2.35 |
-1.80 |
0.235 |
|
|
3.79 |
|
|
| 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.