Vibrational Frequencies calculated at CCSD/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' |
3886 |
3658 |
154.12 |
|
|
|
| 2 |
A' |
3186 |
2999 |
6.51 |
|
|
|
| 3 |
A' |
1806 |
1700 |
359.30 |
|
|
|
| 4 |
A' |
1384 |
1303 |
2.36 |
|
|
|
| 5 |
A' |
1031 |
970 |
159.65 |
|
|
|
| 6 |
A' |
946 |
890 |
16.77 |
|
|
|
| 7 |
A' |
664 |
625 |
74.53 |
|
|
|
| 8 |
A' |
357 |
336 |
14.68 |
|
|
|
| 9 |
A" |
3267 |
3075 |
0.06 |
|
|
|
| 10 |
A" |
801 |
754 |
37.27 |
|
|
|
| 11 |
A" |
612 |
576 |
82.64 |
|
|
|
| 12 |
A" |
329 |
310 |
1.89 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9134.8 cm
-1
Scaled (by 0.9412) Zero Point Vibrational Energy (zpe) 8597.7 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.