Vibrational Frequencies calculated at MP2/SDD
| 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' |
3469 |
3349 |
30.80 |
170.50 |
0.31 |
0.47 |
| 2 |
A' |
1228 |
1185 |
70.12 |
15.37 |
0.52 |
0.69 |
| 3 |
A' |
1096 |
1058 |
210.68 |
5.93 |
0.75 |
0.85 |
Unscaled Zero Point Vibrational Energy (zpe) 2896.4 cm
-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 2795.9 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.