Compare vibrational frequencies for two calculations
for N2O3 (Dinitrogen trioxide)
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' |
|
1889 |
1758 |
131.1 |
1.075 |
|
14.853 |
14.611 |
0.241 |
1.017 |
|
247.25 |
169.05 |
78.20 |
1.463 |
|
|
|
|
|
2 |
A' |
A' |
|
1774 |
1689 |
85.2 |
1.050 |
|
14.566 |
14.848 |
-0.282 |
0.981 |
|
669.73 |
235.15 |
434.59 |
2.848 |
|
|
|
|
|
3 |
A' |
A' |
|
1448 |
1246 |
202.0 |
1.162 |
|
15.129 |
15.247 |
-0.117 |
0.992 |
|
131.12 |
291.37 |
-160.24 |
0.450 |
|
|
|
|
|
4 |
A' |
A' |
|
834 |
725 |
109.4 |
1.151 |
|
15.116 |
15.166 |
-0.050 |
0.997 |
|
2.97 |
118.84 |
-115.87 |
0.025 |
|
|
|
|
|
5 |
A' |
A' |
|
780 |
581 |
199.3 |
1.343 |
|
14.909 |
14.779 |
0.130 |
1.009 |
|
78.21 |
3.06 |
75.16 |
25.600 |
|
|
|
|
|
6 |
A' |
A' |
|
403 |
293 |
110.4 |
1.377 |
|
14.974 |
15.432 |
-0.458 |
0.970 |
|
50.59 |
2.09 |
48.50 |
24.226 |
|
|
|
|
|
7 |
A' |
A' |
|
335 |
169 |
166.2 |
1.983 |
|
15.828 |
15.356 |
0.472 |
1.031 |
|
1.26 |
0.56 |
0.70 |
2.251 |
|
|
|
|
|
8 |
A" |
A" |
|
617 |
405 |
211.8 |
1.523 |
|
14.350 |
14.373 |
-0.022 |
0.998 |
|
28.92 |
3.98 |
24.94 |
7.261 |
|
|
|
|
|
9 |
A" |
A" |
|
104 |
165 |
-61.0 |
0.630 |
|
14.927 |
15.089 |
-0.162 |
0.989 |
|
1.66 |
0.14 |
1.51 |
11.552 |
|
|
|
|
|
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.