Vibrational Frequencies calculated at CCD/aug-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 |
A1' |
945 |
912 |
0.00 |
|
|
|
| 2 |
A2" |
293 |
283 |
30.27 |
|
|
|
| 3 |
E' |
1065 |
1027 |
98.57 |
|
|
|
| 3 |
E' |
1065 |
1027 |
98.57 |
|
|
|
| 4 |
E' |
361 |
348 |
27.93 |
|
|
|
| 4 |
E' |
361 |
348 |
27.93 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2045.2 cm
-1
Scaled (by 0.9645) Zero Point Vibrational Energy (zpe) 1972.6 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.