Vibrational Frequencies calculated at CCD/Def2TZVPP
| 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' |
3289 |
3289 |
0.81 |
|
|
|
| 2 |
A' |
3224 |
3224 |
2.20 |
|
|
|
| 3 |
A' |
3127 |
3127 |
2.15 |
|
|
|
| 4 |
A' |
1839 |
1839 |
3.05 |
|
|
|
| 5 |
A' |
1439 |
1439 |
8.80 |
|
|
|
| 6 |
A' |
1094 |
1094 |
8.59 |
|
|
|
| 7 |
A' |
742 |
742 |
18.83 |
|
|
|
| 8 |
A" |
1045 |
1045 |
73.28 |
|
|
|
| 9 |
A" |
962 |
962 |
25.79 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8379.1 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8379.1 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.