Vibrational Frequencies calculated at MP2=FULL/cc-pVDZ
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' |
1787 |
1699 |
263.95 |
|
|
|
2 |
A' |
816 |
776 |
91.13 |
|
|
|
3 |
A' |
578 |
549 |
235.34 |
|
|
|
4 |
A' |
337 |
320 |
134.89 |
|
|
|
5 |
A' |
221 |
210 |
0.20 |
|
|
|
6 |
A" |
161 |
153 |
0.05 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1950.2 cm
-1
Scaled (by 0.9504) Zero Point Vibrational Energy (zpe) 1853.5 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.