Vibrational Frequencies calculated at MP2=FULL/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 |
447 |
424 |
10.79 |
16.67 |
0.10 |
0.19 |
2 |
A1 |
167 |
158 |
0.74 |
5.74 |
0.63 |
0.77 |
3 |
B2 |
431 |
409 |
51.34 |
8.27 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 522.1 cm
-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 495.7 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.