Compare vibrational frequencies for two calculations
for C2H2O4 (Oxalic Acid)
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 |
|
3641 |
3393 |
247.2 |
1.073 |
|
1.066 |
1.064 |
0.002 |
1.002 |
|
0.00 |
0.00 |
0.00 |
|
|
|
|
|
|
| 2 |
Ag |
Ag |
|
1877 |
1733 |
144.2 |
1.083 |
|
10.758 |
11.400 |
-0.641 |
0.944 |
|
0.00 |
0.00 |
0.00 |
|
|
|
|
|
|
| 3 |
Ag |
Ag |
|
1430 |
1413 |
16.8 |
1.012 |
|
5.136 |
3.093 |
2.043 |
1.660 |
|
0.00 |
0.00 |
0.00 |
|
|
|
|
|
|
| 4 |
Ag |
Ag |
|
1223 |
1183 |
40.4 |
1.034 |
|
1.668 |
1.682 |
-0.014 |
0.991 |
|
0.00 |
0.00 |
0.00 |
|
|
|
|
|
|
| 5 |
Ag |
Ag |
|
790 |
789 |
0.7 |
1.001 |
|
3.777 |
10.583 |
-6.806 |
0.357 |
|
0.00 |
0.00 |
0.00 |
|
|
|
|
|
|
| 6 |
Ag |
Ag |
|
522 |
540 |
-17.9 |
0.967 |
|
13.035 |
8.219 |
4.817 |
1.586 |
|
0.00 |
0.00 |
0.00 |
|
|
|
|
|
|
| 7 |
Ag |
Ag |
|
418 |
396 |
22.8 |
1.058 |
|
8.537 |
6.938 |
1.598 |
1.230 |
|
0.00 |
0.00 |
0.00 |
|
|
|
|
|
|
| 8 |
Au |
Au |
|
646 |
679 |
-33.1 |
0.951 |
|
1.683 |
1.065 |
0.618 |
1.580 |
|
371.40 |
232.45 |
138.94 |
1.598 |
|
|
|
|
|
| 9 |
Au |
Au |
|
417 |
427 |
-9.5 |
0.978 |
|
2.304 |
12.359 |
-10.055 |
0.186 |
|
17.40 |
60.96 |
-43.57 |
0.285 |
|
|
|
|
|
| 10 |
Au |
Au |
|
8i |
120 |
-128.3 |
-0.066 |
|
11.976 |
10.883 |
1.093 |
1.100 |
|
4.57 |
5.19 |
-0.61 |
0.882 |
|
|
|
|
|
| 11 |
Bg |
Bg |
|
830 |
736 |
94.3 |
1.128 |
|
11.898 |
4.360 |
7.538 |
2.729 |
|
0.00 |
0.00 |
0.00 |
|
|
|
|
|
|
| 12 |
Bg |
Bg |
|
583 |
659 |
-76.3 |
0.884 |
|
1.112 |
1.299 |
-0.187 |
0.856 |
|
0.00 |
0.00 |
0.00 |
|
|
|
|
|
|
| 13 |
Bu |
Bu |
|
3640 |
3397 |
242.5 |
1.071 |
|
1.065 |
1.065 |
-0.000 |
1.000 |
|
282.77 |
275.35 |
7.42 |
1.027 |
|
|
|
|
|
| 14 |
Bu |
Bu |
|
1844 |
1757 |
87.2 |
1.050 |
|
12.156 |
8.511 |
3.645 |
1.428 |
|
805.53 |
301.53 |
504.00 |
2.672 |
|
|
|
|
|
| 15 |
Bu |
Bu |
|
1318 |
1293 |
24.5 |
1.019 |
|
1.844 |
1.715 |
0.129 |
1.075 |
|
63.64 |
863.56 |
-799.92 |
0.074 |
|
|
|
|
|
| 16 |
Bu |
Bu |
|
1163 |
1163 |
0.8 |
1.001 |
|
3.627 |
3.201 |
0.427 |
1.133 |
|
603.56 |
11.37 |
592.19 |
53.085 |
|
|
|
|
|
| 17 |
Bu |
Bu |
|
631 |
626 |
4.6 |
1.007 |
|
3.698 |
8.355 |
-4.657 |
0.443 |
|
177.12 |
22.83 |
154.29 |
7.759 |
|
|
|
|
|
| 18 |
Bu |
Bu |
|
260 |
264 |
-3.4 |
0.987 |
|
8.786 |
6.584 |
2.202 |
1.334 |
|
6.80 |
51.89 |
-45.09 |
0.131 |
|
|
|
|
|
| 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.