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 |
3686 |
3604 |
|
|
|
|
2 |
A |
3465 |
3388 |
|
|
|
|
3 |
A |
1584 |
1549 |
|
|
|
|
4 |
A |
1536 |
1502 |
|
|
|
|
5 |
A |
1222 |
1195 |
|
|
|
|
6 |
A |
1069 |
1045 |
|
|
|
|
7 |
A |
676 |
661 |
|
|
|
|
8 |
A |
611 |
597 |
|
|
|
|
9 |
A |
251 |
246 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7049.9 cm
-1
Scaled (by 0.9778) Zero Point Vibrational Energy (zpe) 6893.4 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.