Vibrational Frequencies calculated at MP2=FULL/aug-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 |
A1 |
832 |
807 |
124.80 |
9.53 |
0.30 |
0.46 |
| 2 |
A1 |
328 |
318 |
7.54 |
0.97 |
0.56 |
0.72 |
| 3 |
B2 |
813 |
788 |
188.56 |
7.46 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 986.9 cm
-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 956.5 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.