Vibrational Frequencies calculated at MP2/cc-pVDZ
| 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 |
2263 |
2155 |
258.10 |
1.01 |
0.57 |
0.72 |
| 2 |
Σ |
1294 |
1233 |
7.35 |
21.26 |
0.28 |
0.44 |
| 3 |
Π |
577 |
550 |
4.68 |
0.02 |
0.75 |
0.86 |
| 3 |
Π |
577 |
550 |
4.68 |
0.02 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 2355.6 cm
-1
Scaled (by 0.9525) Zero Point Vibrational Energy (zpe) 2243.7 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.