Vibrational Frequencies calculated at MP2=FULL/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' |
1768 |
1692 |
335.58 |
17.13 |
0.08 |
0.15 |
| 2 |
A' |
936 |
896 |
10.67 |
38.82 |
0.22 |
0.36 |
| 3 |
A' |
538 |
515 |
0.66 |
58.19 |
0.50 |
0.66 |
Unscaled Zero Point Vibrational Energy (zpe) 1621.0 cm
-1
Scaled (by 0.9571) Zero Point Vibrational Energy (zpe) 1551.4 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.