Vibrational Frequencies calculated at CCSD/aug-cc-pVTZ
| 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 |
3900 |
3727 |
191.51 |
|
|
|
| 2 |
Σ |
2886 |
2758 |
15.77 |
|
|
|
| 3 |
Σ |
1836 |
1755 |
49.94 |
|
|
|
| 4 |
Π |
749 |
716 |
0.72 |
|
|
|
| 4 |
Π |
749 |
716 |
0.72 |
|
|
|
| 5 |
Π |
495 |
473 |
114.76 |
|
|
|
| 5 |
Π |
495 |
473 |
114.76 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5555.1 cm
-1
Scaled (by 0.9558) Zero Point Vibrational Energy (zpe) 5309.6 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.