Vibrational Frequencies calculated at B2PLYP=FULL/aug-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 |
2059 |
1980 |
380.07 |
95.70 |
0.12 |
0.21 |
2 |
Σ |
511 |
491 |
198.55 |
18.28 |
0.64 |
0.78 |
3 |
Π |
82 |
79 |
2.14 |
6.19 |
0.75 |
0.86 |
3 |
Π |
82 |
79 |
2.14 |
6.19 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1366.2 cm
-1
Scaled (by 0.9618) Zero Point Vibrational Energy (zpe) 1314.0 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.