Vibrational Frequencies calculated at CCD/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 |
A' |
3736 |
3488 |
156.38 |
|
|
|
2 |
A' |
2367 |
2210 |
825.46 |
|
|
|
3 |
A' |
1358 |
1268 |
0.06 |
|
|
|
4 |
A' |
825 |
770 |
219.22 |
|
|
|
5 |
A' |
570 |
532 |
112.32 |
|
|
|
6 |
A" |
652 |
609 |
5.33 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4754.0 cm
-1
Scaled (by 0.9337) Zero Point Vibrational Energy (zpe) 4438.8 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.