Vibrational Frequencies calculated at MP2/6-31G(2df,p)
| 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 |
2263 |
2138 |
0.00 |
88.76 |
0.29 |
0.45 |
| 2 |
Σg |
777 |
734 |
0.00 |
60.71 |
0.27 |
0.42 |
| 3 |
Σu |
2489 |
2351 |
2447.46 |
0.00 |
0.00 |
0.00 |
| 4 |
Σu |
1621 |
1531 |
68.13 |
0.00 |
0.00 |
0.00 |
| 5 |
Πg |
588 |
555 |
0.00 |
0.58 |
0.75 |
0.86 |
| 5 |
Πg |
588 |
555 |
0.00 |
0.58 |
0.75 |
0.86 |
| 6 |
Πu |
584 |
551 |
44.42 |
0.00 |
0.75 |
0.86 |
| 6 |
Πu |
584 |
551 |
44.42 |
0.00 |
0.75 |
0.86 |
| 7 |
Πu |
73 |
69 |
0.01 |
0.00 |
0.00 |
0.00 |
| 7 |
Πu |
73 |
69 |
0.01 |
0.00 |
0.00 |
0.00 |
Unscaled Zero Point Vibrational Energy (zpe) 4819.5 cm
-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 4552.0 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.