Vibrational Frequencies calculated at MP2/cc-pCVTZ
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 |
2046 |
1951 |
294.24 |
99.58 |
0.15 |
0.26 |
2 |
Σ |
544 |
519 |
185.10 |
15.02 |
0.72 |
0.84 |
3 |
Π |
98 |
94 |
4.20 |
8.50 |
0.75 |
0.86 |
3 |
Π |
98 |
94 |
4.20 |
8.50 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1393.2 cm
-1
Scaled (by 0.9532) Zero Point Vibrational Energy (zpe) 1328.0 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.