Vibrational Frequencies calculated at MP2/daug-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 |
3513 |
3513 |
276.25 |
42.79 |
0.19 |
0.32 |
| 2 |
Σ |
2218 |
2218 |
586.05 |
19.02 |
0.02 |
0.04 |
| 3 |
Σ |
1304 |
1304 |
65.37 |
46.62 |
0.17 |
0.30 |
| 4 |
Π |
530 |
530 |
5.88 |
0.00 |
0.75 |
0.86 |
| 4 |
Π |
530 |
530 |
5.88 |
0.00 |
0.75 |
0.86 |
| 5 |
Π |
364i |
364i |
72.22 |
4.96 |
0.75 |
0.86 |
| 5 |
Π |
364i |
364i |
72.22 |
4.96 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 3682.8 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3682.8 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.