Vibrational Frequencies calculated at MP2/LANL2DZ
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
Σ |
2003 |
1929 |
652.52 |
78.02 |
0.37 |
0.54 |
| 2 |
Σ |
897 |
864 |
42.98 |
7.91 |
0.17 |
0.29 |
| 3 |
Π |
330 |
318 |
0.03 |
0.00 |
0.75 |
0.86 |
| 3 |
Π |
330 |
318 |
0.03 |
0.00 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1780.1 cm
-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 1714.4 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.