Compare vibrational frequencies for two calculations
for N2H2+ (trans-diazene 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 |
Ag |
Ag |
|
3173 |
3111 |
61.7 |
1.020 |
|
1.112 |
1.099 |
0.014 |
1.012 |
|
0.00 |
0.00 |
0.00 |
|
|
|
|
|
|
2 |
Ag |
Ag |
|
2008 |
1789 |
219.0 |
1.122 |
|
7.511 |
8.036 |
-0.524 |
0.935 |
|
0.00 |
0.00 |
0.00 |
|
|
|
|
|
|
3 |
Ag |
Ag |
|
1177 |
1180 |
-3.3 |
0.997 |
|
1.361 |
1.347 |
0.014 |
1.010 |
|
0.00 |
0.00 |
0.00 |
|
|
|
|
|
|
4 |
Au |
Au |
|
923 |
1516 |
-593.0 |
0.609 |
|
1.075 |
1.075 |
0.000 |
1.000 |
|
371.17 |
0.00 |
371.17 |
337427.500 |
|
|
|
|
|
5 |
Bu |
Bu |
|
3157 |
3113 |
44.2 |
1.014 |
|
1.075 |
1.075 |
0.000 |
1.000 |
|
634.70 |
494.52 |
140.18 |
1.283 |
|
|
|
|
|
6 |
Bu |
Bu |
|
604i |
1667 |
-2271.3 |
-0.362 |
|
1.075 |
1.075 |
0.000 |
1.000 |
|
2810.18 |
808.41 |
2001.77 |
3.476 |
|
|
|
|
|
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.