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 |
A' |
1270 |
1204 |
79.86 |
1.57 |
0.73 |
0.85 |
| 2 |
A' |
802 |
760 |
159.53 |
4.60 |
0.27 |
0.42 |
| 3 |
A' |
521 |
494 |
30.94 |
6.06 |
0.50 |
0.66 |
Unscaled Zero Point Vibrational Energy (zpe) 1296.3 cm
-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 1228.9 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.