Vibrational Frequencies calculated at B2PLYP=FULL/aug-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 |
A1 |
3403 |
3264 |
10.17 |
132.05 |
0.10 |
0.18 |
2 |
A1 |
1540 |
1477 |
28.64 |
0.52 |
0.38 |
0.55 |
3 |
B2 |
3493 |
3351 |
0.01 |
46.63 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 4217.4 cm
-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 4046.1 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.