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 |
450 |
450 |
9.77 |
19.33 |
0.07 |
0.13 |
2 |
A1 |
167 |
167 |
0.67 |
4.60 |
0.60 |
0.75 |
3 |
B2 |
432 |
432 |
49.10 |
5.99 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 524.3 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 524.3 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.