Vibrational Frequencies calculated at CCD/daug-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' |
3178 |
3178 |
17.94 |
|
|
|
| 2 |
A' |
1167 |
1167 |
99.26 |
|
|
|
| 3 |
A' |
1029 |
1029 |
5.58 |
|
|
|
| 4 |
A' |
540 |
540 |
4.99 |
|
|
|
| 5 |
A" |
1347 |
1347 |
62.76 |
|
|
|
| 6 |
A" |
1195 |
1195 |
239.53 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4228.2 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4228.2 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.