Vibrational Frequencies calculated at MP2/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 |
Σ |
3456 |
3456 |
77.30 |
35.24 |
0.19 |
0.31 |
2 |
Σ |
2021 |
2021 |
0.23 |
47.14 |
0.07 |
0.12 |
3 |
Π |
713 |
713 |
36.23 |
0.14 |
0.75 |
0.86 |
3 |
Π |
713 |
713 |
36.23 |
0.14 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 3451.4 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3451.4 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.