Vibrational Frequencies calculated at B2PLYP=FULL/3-21G
| 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' |
1675 |
1595 |
33.22 |
4040.17 |
0.36 |
0.53 |
| 2 |
A' |
666 |
634 |
225.59 |
927.55 |
0.33 |
0.50 |
| 3 |
A' |
479 |
456 |
1.58 |
10.27 |
0.27 |
0.42 |
Unscaled Zero Point Vibrational Energy (zpe) 1410.2 cm
-1
Scaled (by 0.952) Zero Point Vibrational Energy (zpe) 1342.5 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.