Vibrational Frequencies calculated at MP2=FULL/daug-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 |
A1 |
857 |
857 |
79.84 |
10.18 |
0.22 |
0.36 |
| 2 |
A1 |
353 |
353 |
3.91 |
1.20 |
0.64 |
0.78 |
| 3 |
B2 |
826 |
826 |
149.15 |
6.07 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1017.5 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1017.5 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.