Compare vibrational frequencies for two calculations
for N2O4 (Dinitrogen tetroxide)
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 |
|
1450 |
1331 |
119.2 |
1.090 |
|
15.224 |
15.152 |
0.072 |
1.005 |
|
0.00 |
0.00 |
0.00 |
|
|
46.89 |
|
|
|
| 2 |
Ag |
Ag |
|
862 |
754 |
108.8 |
1.144 |
|
15.052 |
15.184 |
-0.132 |
0.991 |
|
0.00 |
0.00 |
0.00 |
|
|
20.36 |
|
|
|
| 3 |
Ag |
Ag |
|
414 |
237 |
177.0 |
1.746 |
|
15.545 |
15.481 |
0.064 |
1.004 |
|
0.00 |
0.00 |
0.00 |
|
|
27.66 |
|
|
|
| 4 |
Au |
Au |
|
59 |
99 |
-39.7 |
0.597 |
|
15.995 |
15.995 |
0.000 |
1.000 |
|
0.00 |
0.00 |
0.00 |
|
|
0.00 |
|
|
|
| 5 |
B1u |
B1u |
|
1386 |
1213 |
172.6 |
1.142 |
|
15.321 |
15.396 |
-0.075 |
0.995 |
|
435.51 |
386.13 |
49.38 |
1.128 |
|
0.00 |
|
|
|
| 6 |
B1u |
B1u |
|
794 |
689 |
105.2 |
1.153 |
|
15.162 |
15.089 |
0.073 |
1.005 |
|
223.19 |
219.82 |
3.37 |
1.015 |
|
0.00 |
|
|
|
| 7 |
B2g |
B2g |
|
807 |
597 |
209.9 |
1.352 |
|
14.266 |
14.291 |
-0.025 |
0.998 |
|
0.00 |
0.00 |
0.00 |
|
|
1.35 |
|
|
|
| 8 |
B2u |
B2u |
|
1831 |
1867 |
-35.6 |
0.981 |
|
14.616 |
14.619 |
-0.003 |
1.000 |
|
1197.45 |
209.78 |
987.67 |
5.708 |
|
0.00 |
|
|
|
| 9 |
B2u |
B2u |
|
334 |
181 |
152.6 |
1.842 |
|
15.922 |
15.919 |
0.003 |
1.000 |
|
0.10 |
0.20 |
-0.10 |
0.506 |
|
0.00 |
|
|
|
| 10 |
B3g |
B3g |
|
1807 |
1837 |
-30.4 |
0.983 |
|
14.506 |
14.594 |
-0.088 |
0.994 |
|
0.00 |
0.00 |
0.00 |
|
|
2.06 |
|
|
|
| 11 |
B3g |
B3g |
|
578 |
447 |
130.9 |
1.293 |
|
15.581 |
15.507 |
0.074 |
1.005 |
|
0.00 |
0.00 |
0.00 |
|
|
5.45 |
|
|
|
| 12 |
B3u |
B3u |
|
534 |
374 |
159.9 |
1.427 |
|
14.555 |
14.555 |
0.000 |
1.000 |
|
46.10 |
9.06 |
37.04 |
5.089 |
|
0.00 |
|
|
|
| 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.