Vibrational Frequencies calculated at CCD/daug-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 |
3480 |
3480 |
86.39 |
|
|
|
2 |
Σ |
2300 |
2300 |
107.40 |
|
|
|
3 |
Σ |
1051 |
1051 |
78.52 |
|
|
|
4 |
Π |
561 |
561 |
42.41 |
|
|
|
4 |
Π |
561 |
561 |
42.41 |
|
|
|
5 |
Π |
374 |
374 |
2.34 |
|
|
|
5 |
Π |
374 |
374 |
2.34 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4350.7 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4350.7 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.