Vibrational Frequencies calculated at MP2=FULL/3-21G*
| 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 |
1641 |
1556 |
3.68 |
17.65 |
0.10 |
0.18 |
| 2 |
A1 |
848 |
804 |
134.88 |
34.18 |
0.36 |
0.53 |
| 3 |
B2 |
271 |
257 |
125.31 |
16.20 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1380.1 cm
-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 1308.4 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.