Vibrational Frequencies calculated at CCSD(T)=FULL/aug-cc-pVQZ
| 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' |
3613 |
3461 |
|
|
|
|
| 2 |
A' |
3470 |
3324 |
|
|
|
|
| 3 |
A' |
2946 |
2823 |
|
|
|
|
| 4 |
A' |
1700 |
1628 |
|
|
|
|
| 5 |
A' |
1439 |
1378 |
|
|
|
|
| 6 |
A' |
1403 |
1344 |
|
|
|
|
| 7 |
A' |
1073 |
1028 |
|
|
|
|
| 8 |
A" |
1158 |
1110 |
|
|
|
|
| 9 |
A" |
815 |
780 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8807.6 cm
-1
Scaled (by 0.958) Zero Point Vibrational Energy (zpe) 8437.7 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.