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' |
2934 |
2804 |
136.80 |
221.20 |
0.33 |
0.49 |
2 |
A' |
1612 |
1541 |
63.36 |
10.49 |
0.59 |
0.74 |
3 |
A' |
1552 |
1483 |
7.29 |
15.80 |
0.67 |
0.80 |
Unscaled Zero Point Vibrational Energy (zpe) 3048.9 cm
-1
Scaled (by 0.9558) Zero Point Vibrational Energy (zpe) 2914.2 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.