Vibrational Frequencies calculated at MP2=FULL/cc-pVQZ
| 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' |
1618 |
1549 |
8.87 |
51.04 |
0.66 |
0.79 |
| 2 |
A' |
1239 |
1186 |
198.74 |
42.46 |
0.61 |
0.76 |
| 3 |
A' |
174 |
167 |
19.87 |
24.01 |
0.17 |
0.29 |
Unscaled Zero Point Vibrational Energy (zpe) 1515.7 cm
-1
Scaled (by 0.9571) Zero Point Vibrational Energy (zpe) 1450.6 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.