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' |
3308 |
3165 |
5.73 |
|
|
|
| 2 |
A' |
1896 |
1814 |
65.71 |
|
|
|
| 3 |
A' |
1425 |
1364 |
143.40 |
|
|
|
| 4 |
A' |
1315 |
1258 |
187.06 |
|
|
|
| 5 |
A' |
1207 |
1155 |
120.60 |
|
|
|
| 6 |
A' |
954 |
912 |
64.25 |
|
|
|
| 7 |
A' |
634 |
606 |
3.79 |
|
|
|
| 8 |
A' |
492 |
471 |
2.62 |
|
|
|
| 9 |
A' |
230 |
220 |
5.09 |
|
|
|
| 10 |
A" |
804 |
769 |
26.39 |
|
|
|
| 11 |
A" |
593 |
567 |
1.30 |
|
|
|
| 12 |
A" |
318 |
304 |
5.85 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6588.5 cm
-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 6303.2 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.