Vibrational Frequencies calculated at MP2=FULL/TZVP
| 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 |
847 |
807 |
137.56 |
7.50 |
0.32 |
0.48 |
| 2 |
A1 |
355 |
338 |
10.61 |
1.39 |
0.66 |
0.80 |
| 3 |
B2 |
822 |
783 |
202.19 |
6.41 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1012.1 cm
-1
Scaled (by 0.9527) Zero Point Vibrational Energy (zpe) 964.3 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.