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 |
A1 |
1729 |
1729 |
9.97 |
22.11 |
0.09 |
0.16 |
| 2 |
A1 |
818 |
818 |
130.15 |
33.87 |
0.36 |
0.53 |
| 3 |
B2 |
229 |
229 |
82.83 |
14.04 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1387.9 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1387.9 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.