Vibrational Frequencies calculated at B2PLYP=FULL/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 |
2288 |
2193 |
280.53 |
2.43 |
0.18 |
0.30 |
| 2 |
Σ |
1320 |
1265 |
27.15 |
17.79 |
0.29 |
0.45 |
| 3 |
Π |
592 |
567 |
6.61 |
0.20 |
0.75 |
0.86 |
| 3 |
Π |
592 |
567 |
6.61 |
0.20 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 2395.3 cm
-1
Scaled (by 0.9585) Zero Point Vibrational Energy (zpe) 2295.9 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.