Vibrational Frequencies calculated at MP2/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 |
Σ |
2055 |
1951 |
128.58 |
52.24 |
0.08 |
0.15 |
2 |
Σ |
469 |
446 |
157.59 |
17.13 |
0.70 |
0.83 |
3 |
Π |
149 |
141 |
6.12 |
7.96 |
0.75 |
0.86 |
3 |
Π |
149 |
141 |
6.12 |
7.96 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1410.5 cm
-1
Scaled (by 0.9495) Zero Point Vibrational Energy (zpe) 1339.3 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.