Vibrational Frequencies calculated at MP2/cc-pVTZ
| 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' |
3555 |
3375 |
50.23 |
175.78 |
0.28 |
0.44 |
| 2 |
A' |
1420 |
1349 |
76.85 |
5.28 |
0.53 |
0.69 |
| 3 |
A' |
1142 |
1085 |
113.27 |
9.66 |
0.48 |
0.65 |
Unscaled Zero Point Vibrational Energy (zpe) 3058.7 cm
-1
Scaled (by 0.9495) Zero Point Vibrational Energy (zpe) 2904.3 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.