Vibrational Frequencies calculated at CCD/daug-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 |
3875 |
3875 |
81.35 |
|
|
|
2 |
A |
2688 |
2688 |
9.15 |
|
|
|
3 |
A |
1228 |
1228 |
45.73 |
|
|
|
4 |
A |
1042 |
1042 |
2.97 |
|
|
|
5 |
A |
801 |
801 |
60.82 |
|
|
|
6 |
A |
476 |
476 |
77.25 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5055.1 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5055.1 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.