Compare vibrational frequencies for two calculations
for N2O+ (Nitrous oxide cation)
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 |
Σ |
Σ |
|
1923 |
3102 |
-1179.9 |
0.620 |
|
14.003 |
14.008 |
-0.005 |
1.000 |
|
1.06 |
56.88 |
-55.81 |
0.019 |
|
|
|
|
|
| 2 |
Σ |
Σ |
|
938 |
900 |
37.7 |
1.042 |
|
15.208 |
15.202 |
0.006 |
1.000 |
|
1.87 |
2.18 |
-0.31 |
0.858 |
|
|
|
|
|
| 3 |
Π |
Π |
|
457 |
606 |
-149.0 |
0.754 |
|
14.236 |
14.234 |
0.002 |
1.000 |
|
3.58 |
1.73 |
1.85 |
2.071 |
|
|
|
|
|
| 4 |
Π |
Π |
|
378 |
471 |
-92.6 |
0.803 |
|
14.236 |
14.234 |
0.002 |
1.000 |
|
4.53 |
2.21 |
2.32 |
2.049 |
|
|
|
|
|
| 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.