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 |
1160 |
1108 |
0.45 |
700909.80 |
0.33 |
0.50 |
| 2 |
A1 |
709 |
677 |
8.55 |
306515.00 |
0.33 |
0.50 |
| 3 |
B2 |
3191 |
3046 |
19356.84 |
1520489.00 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 2529.7 cm
-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 2415.4 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.