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' |
3194 |
3006 |
3.66 |
|
|
|
| 2 |
A' |
1373 |
1293 |
16.58 |
|
|
|
| 3 |
A' |
1156 |
1088 |
181.19 |
|
|
|
| 4 |
A' |
758 |
714 |
36.55 |
|
|
|
| 5 |
A' |
468 |
441 |
1.40 |
|
|
|
| 6 |
A' |
282 |
266 |
0.12 |
|
|
|
| 7 |
A" |
1288 |
1212 |
57.91 |
|
|
|
| 8 |
A" |
843 |
793 |
212.78 |
|
|
|
| 9 |
A" |
377 |
355 |
0.39 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4869.7 cm
-1
Scaled (by 0.9412) Zero Point Vibrational Energy (zpe) 4583.4 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.