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 |
A' |
3406 |
3267 |
26.77 |
495.27 |
0.32 |
0.48 |
2 |
A' |
1394 |
1337 |
57.71 |
10.64 |
0.67 |
0.80 |
3 |
A' |
1138 |
1091 |
105.54 |
34.28 |
0.38 |
0.55 |
Unscaled Zero Point Vibrational Energy (zpe) 2968.3 cm
-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 2847.8 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.