Vibrational Frequencies calculated at MP2/cc-pVQZ
| 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 |
2428 |
2302 |
65.73 |
90.23 |
0.10 |
0.18 |
| 2 |
A1 |
856 |
812 |
79.00 |
5.97 |
0.00 |
0.01 |
| 3 |
A1 |
420 |
398 |
70.25 |
0.56 |
0.57 |
0.72 |
| 4 |
E |
1005 |
953 |
261.38 |
0.37 |
0.75 |
0.86 |
| 4 |
E |
1005 |
953 |
261.38 |
0.37 |
0.75 |
0.86 |
| 5 |
E |
859 |
815 |
20.75 |
4.38 |
0.75 |
0.86 |
| 5 |
E |
859 |
815 |
20.75 |
4.38 |
0.75 |
0.86 |
| 6 |
E |
302 |
287 |
12.40 |
0.39 |
0.75 |
0.86 |
| 6 |
E |
302 |
287 |
12.40 |
0.39 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 4017.3 cm
-1
Scaled (by 0.9484) Zero Point Vibrational Energy (zpe) 3810.0 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.