Vibrational Frequencies calculated at CCD/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' |
1911 |
1828 |
357.41 |
|
|
|
| 2 |
A' |
1413 |
1352 |
306.05 |
|
|
|
| 3 |
A' |
871 |
834 |
287.11 |
|
|
|
| 4 |
A' |
793 |
759 |
2.37 |
|
|
|
| 5 |
A' |
652 |
624 |
64.06 |
|
|
|
| 6 |
A' |
415 |
397 |
0.20 |
|
|
|
| 7 |
A' |
231 |
221 |
0.10 |
|
|
|
| 8 |
A" |
776 |
743 |
18.39 |
|
|
|
| 9 |
A" |
106 |
101 |
0.46 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3584.4 cm
-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 3429.2 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.