Vibrational Frequencies calculated at MP2/aug-cc-pVQZ
| 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 |
726 |
690 |
57.51 |
11.25 |
0.22 |
0.36 |
| 2 |
A1 |
273 |
259 |
4.86 |
1.08 |
0.70 |
0.82 |
| 3 |
B2 |
698 |
663 |
102.64 |
6.76 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 848.4 cm
-1
Scaled (by 0.9497) Zero Point Vibrational Energy (zpe) 805.7 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.