Vibrational Frequencies calculated at CID/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 |
Σ |
3952 |
3652 |
215.69 |
|
|
|
| 2 |
Σ |
2927 |
2705 |
17.19 |
|
|
|
| 3 |
Σ |
1878 |
1735 |
41.24 |
|
|
|
| 4 |
Π |
754 |
696 |
1.34 |
|
|
|
| 4 |
Π |
754 |
696 |
1.34 |
|
|
|
| 5 |
Π |
496 |
458 |
115.34 |
|
|
|
| 5 |
Π |
496 |
458 |
115.34 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5628.1 cm
-1
Scaled (by 0.924) Zero Point Vibrational Energy (zpe) 5200.4 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.