Vibrational Frequencies calculated at CCSD(T)=FULL/TZVP
| 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' |
3838 |
3669 |
|
|
|
|
| 2 |
A' |
3177 |
3037 |
|
|
|
|
| 3 |
A' |
1788 |
1709 |
|
|
|
|
| 4 |
A' |
1373 |
1313 |
|
|
|
|
| 5 |
A' |
1027 |
982 |
|
|
|
|
| 6 |
A' |
934 |
893 |
|
|
|
|
| 7 |
A' |
591 |
565 |
|
|
|
|
| 8 |
A' |
328 |
313 |
|
|
|
|
| 9 |
A" |
3263 |
3119 |
|
|
|
|
| 10 |
A" |
788 |
754 |
|
|
|
|
| 11 |
A" |
620 |
593 |
|
|
|
|
| 12 |
A" |
324 |
310 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9025.4 cm
-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 8628.3 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.