Vibrational Frequencies calculated at QCISD(T)/aug-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 |
A1 |
3378 |
3266 |
|
|
|
|
| 2 |
A1 |
1623 |
1569 |
|
|
|
|
| 3 |
A1 |
1418 |
1371 |
|
|
|
|
| 4 |
B1 |
710 |
687 |
|
|
|
|
| 5 |
B2 |
3449 |
3334 |
|
|
|
|
| 6 |
B2 |
1018 |
984 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5798.0 cm
-1
Scaled (by 0.9668) Zero Point Vibrational Energy (zpe) 5605.5 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.