Vibrational Frequencies calculated at MP2/6-31G*
| 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' |
3444 |
3248 |
28.29 |
191.72 |
0.31 |
0.48 |
| 2 |
A' |
1420 |
1339 |
69.98 |
6.17 |
0.55 |
0.71 |
| 3 |
A' |
1168 |
1101 |
117.36 |
12.77 |
0.54 |
0.70 |
Unscaled Zero Point Vibrational Energy (zpe) 3016.0 cm
-1
Scaled (by 0.943) Zero Point Vibrational Energy (zpe) 2844.1 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.