Vibrational Frequencies calculated at MP2=FULL/aug-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 |
A' |
2791 |
2669 |
82.62 |
247.38 |
0.43 |
0.61 |
| 2 |
A' |
1933 |
1849 |
66.68 |
72.31 |
0.66 |
0.79 |
| 3 |
A' |
1115 |
1066 |
45.98 |
8.76 |
0.15 |
0.27 |
Unscaled Zero Point Vibrational Energy (zpe) 2919.2 cm
-1
Scaled (by 0.9564) Zero Point Vibrational Energy (zpe) 2791.9 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.