Compare vibrational frequencies for two calculations
for HNNO+ (Nitrous oxide, N-protonated)
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' |
|
3249 |
3259 |
-10.1 |
0.997 |
|
1.115 |
1.119 |
-0.004 |
0.996 |
|
971.07 |
806.14 |
164.92 |
1.205 |
|
|
|
|
|
| 2 |
A' |
A' |
|
2374 |
2356 |
17.8 |
1.008 |
|
9.028 |
9.495 |
-0.468 |
0.951 |
|
822.32 |
109.27 |
713.05 |
7.526 |
|
|
|
|
|
| 3 |
A' |
A' |
|
1468 |
1309 |
159.0 |
1.122 |
|
9.575 |
10.057 |
-0.482 |
0.952 |
|
46.78 |
1.38 |
45.40 |
34.008 |
|
|
|
|
|
| 4 |
A' |
A' |
|
653 |
733 |
-80.0 |
0.891 |
|
13.465 |
1.193 |
12.271 |
11.284 |
|
40.05 |
272.18 |
-232.13 |
0.147 |
|
|
|
|
|
| 5 |
A' |
A' |
|
440 |
535 |
-95.2 |
0.822 |
|
1.145 |
8.074 |
-6.928 |
0.142 |
|
488.35 |
2.53 |
485.82 |
192.848 |
|
|
|
|
|
| 6 |
A" |
A" |
|
637 |
591 |
45.6 |
1.077 |
|
6.762 |
3.272 |
3.490 |
2.067 |
|
0.49 |
21.09 |
-20.61 |
0.023 |
|
|
|
|
|
| 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.