Vibrational Frequencies calculated at B2PLYP=FULL/aug-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 |
740 |
710 |
54.02 |
17.97 |
0.01 |
0.01 |
| 2 |
A1 |
568 |
545 |
1.29 |
13.09 |
0.42 |
0.60 |
| 3 |
A1 |
359 |
344 |
26.84 |
1.28 |
0.24 |
0.38 |
| 4 |
A1 |
164 |
157 |
1.12 |
0.47 |
0.65 |
0.79 |
| 5 |
A2 |
365 |
350 |
0.00 |
1.22 |
0.75 |
0.86 |
| 6 |
B1 |
723 |
693 |
108.60 |
4.71 |
0.75 |
0.86 |
| 7 |
B1 |
241 |
232 |
13.18 |
0.01 |
0.75 |
0.86 |
| 8 |
B2 |
618 |
592 |
356.24 |
0.70 |
0.75 |
0.86 |
| 9 |
B2 |
400 |
384 |
14.04 |
0.82 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 2088.3 cm
-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 2003.6 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.