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 |
2936 |
2817 |
71.78 |
182.21 |
0.10 |
0.18 |
| 2 |
A1 |
1787 |
1714 |
93.82 |
7.90 |
0.23 |
0.37 |
| 3 |
A1 |
1540 |
1478 |
12.74 |
10.26 |
0.36 |
0.53 |
| 4 |
B1 |
1203 |
1154 |
6.05 |
0.22 |
0.75 |
0.86 |
| 5 |
B2 |
2989 |
2867 |
106.05 |
103.05 |
0.75 |
0.86 |
| 6 |
B2 |
1268 |
1216 |
10.61 |
1.06 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5861.1 cm
-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 5623.1 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.