Vibrational Frequencies calculated at B2PLYP=FULL/cc-pCVTZ
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 |
1143 |
1143 |
22.62 |
26.16 |
0.17 |
0.30 |
2 |
A1 |
513 |
513 |
28.23 |
3.63 |
0.68 |
0.81 |
3 |
B2 |
1358 |
1358 |
162.04 |
10.23 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1507.0 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1507.0 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.