Vibrational Frequencies calculated at CID/cc-pVTZ
| 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' |
4146 |
3841 |
0.00 |
|
|
|
| 2 |
A' |
732 |
679 |
0.00 |
|
|
|
| 3 |
A' |
642 |
595 |
0.00 |
|
|
|
| 4 |
A" |
348 |
323 |
451.35 |
|
|
|
| 5 |
A" |
298 |
276 |
0.30 |
|
|
|
| 6 |
E' |
4143 |
3838 |
149.55 |
|
|
|
| 6 |
E' |
4143 |
3838 |
149.55 |
|
|
|
| 7 |
E' |
973 |
902 |
184.82 |
|
|
|
| 7 |
E' |
973 |
902 |
184.82 |
|
|
|
| 8 |
E' |
652 |
604 |
239.02 |
|
|
|
| 8 |
E' |
652 |
604 |
239.02 |
|
|
|
| 9 |
E' |
229 |
212 |
34.13 |
|
|
|
| 9 |
E' |
229 |
212 |
34.13 |
|
|
|
| 10 |
E" |
367 |
340 |
0.00 |
|
|
|
| 10 |
E" |
367 |
340 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9446.8 cm
-1
Scaled (by 0.9265) Zero Point Vibrational Energy (zpe) 8752.5 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.