Vibrational Frequencies calculated at CCSD(T)/aug-cc-pVDZ
| 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' |
3586 |
3451 |
|
|
|
|
| 2 |
A' |
3431 |
3302 |
|
|
|
|
| 3 |
A' |
2899 |
2791 |
|
|
|
|
| 4 |
A' |
1687 |
1624 |
|
|
|
|
| 5 |
A' |
1403 |
1351 |
|
|
|
|
| 6 |
A' |
1378 |
1326 |
|
|
|
|
| 7 |
A' |
1059 |
1019 |
|
|
|
|
| 8 |
A" |
1131 |
1088 |
|
|
|
|
| 9 |
A" |
776 |
747 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8675.2 cm
-1
Scaled (by 0.9625) Zero Point Vibrational Energy (zpe) 8349.9 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.