Vibrational Frequencies calculated at CCD/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 |
A |
3876 |
3709 |
81.47 |
|
|
|
2 |
A |
2688 |
2572 |
9.20 |
|
|
|
3 |
A |
1228 |
1175 |
45.75 |
|
|
|
4 |
A |
1042 |
997 |
2.96 |
|
|
|
5 |
A |
801 |
766 |
60.68 |
|
|
|
6 |
A |
476 |
455 |
77.39 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5054.8 cm
-1
Scaled (by 0.957) Zero Point Vibrational Energy (zpe) 4837.5 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.