Vibrational Frequencies calculated at B2PLYP=FULL/aug-cc-pV(T+d)Z
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 |
1136 |
1136 |
23.72 |
38.71 |
0.13 |
0.24 |
2 |
A1 |
509 |
509 |
26.92 |
2.41 |
0.60 |
0.75 |
3 |
B2 |
1345 |
1345 |
185.22 |
10.10 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1495.1 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1495.1 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.