Vibrational Frequencies calculated at B2PLYP=FULL/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 |
A' |
3738 |
3738 |
44.86 |
56.77 |
0.18 |
0.30 |
2 |
A' |
1399 |
1399 |
58.34 |
3.18 |
0.38 |
0.55 |
3 |
A' |
939 |
939 |
6.94 |
11.62 |
0.20 |
0.34 |
Unscaled Zero Point Vibrational Energy (zpe) 3038.2 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3038.2 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.