Vibrational Frequencies calculated at CCSD(T)/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' |
3828 |
3747 |
|
|
|
|
| 2 |
A' |
3413 |
3340 |
|
|
|
|
| 3 |
A' |
1665 |
1629 |
|
|
|
|
| 4 |
A' |
1426 |
1396 |
|
|
|
|
| 5 |
A' |
1183 |
1158 |
|
|
|
|
| 6 |
A' |
912 |
892 |
|
|
|
|
| 7 |
A" |
3497 |
3423 |
|
|
|
|
| 8 |
A" |
1333 |
1304 |
|
|
|
|
| 9 |
A" |
369 |
361 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8812.4 cm
-1
Scaled (by 0.9788) Zero Point Vibrational Energy (zpe) 8625.6 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.