Vibrational Frequencies calculated at MP2/daug-cc-pVDZ
| 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' |
2745 |
2745 |
111.35 |
309.66 |
0.47 |
0.64 |
| 2 |
A' |
1900 |
1900 |
75.37 |
130.11 |
0.71 |
0.83 |
| 3 |
A' |
1101 |
1101 |
46.62 |
19.37 |
0.30 |
0.46 |
Unscaled Zero Point Vibrational Energy (zpe) 2872.8 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2872.8 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.