Vibrational Frequencies calculated at QCISD(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' |
3293 |
3220 |
|
|
|
|
| 2 |
A' |
3178 |
3107 |
|
|
|
|
| 3 |
A' |
1689 |
1651 |
|
|
|
|
| 4 |
A' |
1392 |
1361 |
|
|
|
|
| 5 |
A' |
1175 |
1149 |
|
|
|
|
| 6 |
A' |
936 |
915 |
|
|
|
|
| 7 |
A' |
691 |
676 |
|
|
|
|
| 8 |
A' |
422 |
412 |
|
|
|
|
| 9 |
A' |
362 |
354 |
|
|
|
|
| 10 |
A" |
840 |
822 |
|
|
|
|
| 11 |
A" |
706 |
690 |
|
|
|
|
| 12 |
A" |
489 |
478 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7585.7 cm
-1
Scaled (by 0.9778) Zero Point Vibrational Energy (zpe) 7417.3 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.