Vibrational Frequencies calculated at B2PLYP=FULL/6-311+G(3df,2p)
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 |
824 |
824 |
3.97 |
1703237.00 |
0.33 |
0.50 |
2 |
A1 |
319 |
319 |
14.22 |
739.83 |
0.36 |
0.52 |
3 |
B2 |
949 |
949 |
1928.04 |
21782.21 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1045.8 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1045.8 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.