Vibrational Frequencies calculated at CCD/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' |
3149 |
3013 |
36.73 |
|
|
|
| 2 |
A' |
1954 |
1869 |
256.29 |
|
|
|
| 3 |
A' |
1413 |
1351 |
5.69 |
|
|
|
| 4 |
A' |
1143 |
1094 |
245.21 |
|
|
|
| 5 |
A' |
685 |
656 |
23.54 |
|
|
|
| 6 |
A" |
1060 |
1014 |
0.59 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4701.9 cm
-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 4498.3 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.