Vibrational Frequencies calculated at CCD/TZVP
| 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' |
3200 |
3033 |
24.14 |
|
|
|
| 2 |
A' |
1216 |
1152 |
110.08 |
|
|
|
| 3 |
A' |
1075 |
1019 |
11.62 |
|
|
|
| 4 |
A' |
568 |
538 |
6.54 |
|
|
|
| 5 |
A" |
1404 |
1331 |
90.22 |
|
|
|
| 6 |
A" |
1243 |
1179 |
231.03 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4352.6 cm
-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 4126.3 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.