Vibrational Frequencies calculated at B2PLYP=FULL/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' |
3412 |
3262 |
27.30 |
400.18 |
0.31 |
0.47 |
2 |
A' |
1400 |
1338 |
50.64 |
6.35 |
0.73 |
0.84 |
3 |
A' |
1141 |
1091 |
102.79 |
28.01 |
0.43 |
0.60 |
Unscaled Zero Point Vibrational Energy (zpe) 2976.5 cm
-1
Scaled (by 0.9558) Zero Point Vibrational Energy (zpe) 2844.9 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.