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 |
868 |
868 |
128.81 |
7.72 |
0.50 |
0.67 |
| 2 |
A1 |
365 |
365 |
8.19 |
0.62 |
0.52 |
0.69 |
| 3 |
B2 |
846 |
846 |
185.10 |
5.96 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1039.7 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1039.7 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.