Vibrational Frequencies calculated at MP2/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 |
A1' |
673 |
641 |
0.00 |
9.21 |
0.06 |
0.11 |
| 2 |
A2" |
209 |
199 |
68.34 |
0.00 |
0.00 |
0.00 |
| 3 |
E' |
770 |
733 |
75.43 |
1.50 |
0.75 |
0.86 |
| 3 |
E' |
770 |
733 |
75.43 |
1.50 |
0.75 |
0.86 |
| 4 |
E' |
190 |
181 |
34.08 |
0.98 |
0.75 |
0.86 |
| 4 |
E' |
190 |
181 |
34.08 |
0.98 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1400.6 cm
-1
Scaled (by 0.9525) Zero Point Vibrational Energy (zpe) 1334.1 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.