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 |
2867 |
2722 |
21.47 |
60.43 |
0.17 |
0.29 |
| 2 |
Σ |
1198 |
1138 |
33.10 |
71.92 |
0.17 |
0.29 |
| 3 |
Π |
720 |
684 |
0.13 |
1.50 |
0.75 |
0.86 |
| 3 |
Π |
720 |
684 |
0.13 |
1.50 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 2752.4 cm
-1
Scaled (by 0.9495) Zero Point Vibrational Energy (zpe) 2613.4 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.