Vibrational Frequencies calculated at CCD/TZVP
| 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 |
2395 |
2271 |
2116.76 |
|
|
|
| 2 |
Σ |
2043 |
1937 |
68.75 |
|
|
|
| 3 |
Σ |
984 |
933 |
0.75 |
|
|
|
| 4 |
Π |
575 |
545 |
47.14 |
|
|
|
| 4 |
Π |
575 |
545 |
47.14 |
|
|
|
| 5 |
Π |
138i |
131i |
0.36 |
|
|
|
| 5 |
Π |
138i |
131i |
0.36 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3147.8 cm
-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 2984.1 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.