Vibrational Frequencies calculated at MP2=FULL/6-311G*
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A1 |
1390 |
1317 |
0.12 |
74326.77 |
0.33 |
0.50 |
| 2 |
A1 |
776 |
735 |
7.99 |
3660.34 |
0.34 |
0.51 |
| 3 |
B2 |
2510 |
2377 |
4323.40 |
6835.10 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 2338.1 cm
-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 2214.4 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.