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 |
A1 |
1104 |
1056 |
7.42 |
1.98 |
0.59 |
0.74 |
2 |
A1 |
758 |
724 |
113.97 |
10.03 |
0.11 |
0.19 |
3 |
B2 |
544 |
520 |
33.83 |
0.03 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1203.0 cm
-1
Scaled (by 0.9558) Zero Point Vibrational Energy (zpe) 1149.8 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.