Vibrational Frequencies calculated at B2PLYP=FULL/daug-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 |
2325 |
2325 |
54.31 |
210.93 |
0.06 |
0.11 |
| 2 |
A1 |
990 |
990 |
121.18 |
4.40 |
0.71 |
0.83 |
| 3 |
A1 |
856 |
856 |
74.52 |
7.18 |
0.08 |
0.15 |
| 4 |
A1 |
311 |
311 |
17.84 |
0.44 |
0.71 |
0.83 |
| 5 |
A2 |
736 |
736 |
0.00 |
6.12 |
0.75 |
0.86 |
| 6 |
B1 |
2338 |
2338 |
136.43 |
31.55 |
0.75 |
0.86 |
| 7 |
B1 |
716 |
716 |
127.39 |
2.17 |
0.75 |
0.86 |
| 8 |
B2 |
973 |
973 |
295.19 |
0.01 |
0.75 |
0.86 |
| 9 |
B2 |
903 |
903 |
4.49 |
3.91 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5073.9 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5073.9 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.