Vibrational Frequencies calculated at CID/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 |
A1 |
2463 |
2276 |
67.13 |
|
|
|
2 |
A1 |
853 |
789 |
85.59 |
|
|
|
3 |
A1 |
410 |
379 |
91.35 |
|
|
|
4 |
E |
1014 |
937 |
264.42 |
|
|
|
4 |
E |
1014 |
937 |
264.42 |
|
|
|
5 |
E |
858 |
793 |
33.19 |
|
|
|
5 |
E |
858 |
793 |
33.19 |
|
|
|
6 |
E |
292 |
270 |
16.97 |
|
|
|
6 |
E |
292 |
270 |
16.97 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4027.6 cm
-1
Scaled (by 0.924) Zero Point Vibrational Energy (zpe) 3721.5 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.