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 |
1123 |
1073 |
20.58 |
26.02 |
0.17 |
0.30 |
2 |
A1 |
508 |
486 |
27.70 |
3.90 |
0.67 |
0.80 |
3 |
B2 |
1323 |
1264 |
156.56 |
10.76 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1476.8 cm
-1
Scaled (by 0.9558) Zero Point Vibrational Energy (zpe) 1411.6 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.