Vibrational Frequencies calculated at MP2/6-31G*
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
Σg |
2435 |
2297 |
0.00 |
375.21 |
0.33 |
0.49 |
2 |
Σg |
1447 |
1365 |
0.00 |
37.77 |
0.33 |
0.50 |
3 |
Σg |
557 |
525 |
0.00 |
4.73 |
0.22 |
0.36 |
4 |
Σu |
2322 |
2190 |
316.35 |
0.00 |
0.00 |
0.00 |
5 |
Σu |
1080 |
1018 |
255.67 |
0.00 |
0.00 |
0.00 |
6 |
Πg |
480 |
453 |
0.00 |
23.04 |
0.75 |
0.86 |
6 |
Πg |
480 |
453 |
0.00 |
23.04 |
0.75 |
0.86 |
7 |
Πg |
291 |
274 |
0.00 |
14.53 |
0.75 |
0.86 |
7 |
Πg |
291 |
274 |
0.00 |
14.53 |
0.75 |
0.86 |
8 |
Πu |
332 |
313 |
2.14 |
0.00 |
0.00 |
0.00 |
8 |
Πu |
332 |
313 |
2.14 |
0.00 |
0.00 |
0.00 |
9 |
Πu |
117 |
110 |
0.13 |
0.00 |
0.00 |
0.00 |
9 |
Πu |
117 |
110 |
0.13 |
0.00 |
0.00 |
0.00 |
Unscaled Zero Point Vibrational Energy (zpe) 5139.8 cm
-1
Scaled (by 0.943) Zero Point Vibrational Energy (zpe) 4846.9 cm
-1
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.