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' |
2103 |
2011 |
389.21 |
237.01 |
0.36 |
0.53 |
| 2 |
A' |
901 |
862 |
78.93 |
11.92 |
0.38 |
0.56 |
| 3 |
A' |
853 |
816 |
131.53 |
6.66 |
0.73 |
0.85 |
Unscaled Zero Point Vibrational Energy (zpe) 1928.7 cm
-1
Scaled (by 0.9564) Zero Point Vibrational Energy (zpe) 1844.6 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.