Vibrational Frequencies calculated at MP2=FULL/6-31+G**
| 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' |
2834 |
2662 |
121.84 |
347.05 |
0.59 |
0.74 |
| 2 |
A' |
1975 |
1855 |
104.98 |
273.14 |
0.74 |
0.85 |
| 3 |
A' |
1127 |
1059 |
54.98 |
12.83 |
0.68 |
0.81 |
Unscaled Zero Point Vibrational Energy (zpe) 2968.4 cm
-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 2787.9 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.