Vibrational Frequencies calculated at B2PLYP=FULL/daug-cc-pVDZ
| 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 |
1338 |
1338 |
0.16 |
7.17 |
0.10 |
0.19 |
| 2 |
A1 |
746 |
746 |
4.18 |
6.12 |
0.36 |
0.53 |
| 3 |
B2 |
1706 |
1706 |
371.04 |
0.87 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1894.8 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1894.8 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.