Vibrational Frequencies calculated at MP3/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 |
3524 |
3340 |
90.35 |
|
|
|
2 |
Σ |
2242 |
2125 |
29.12 |
|
|
|
3 |
Σ |
767 |
727 |
9.49 |
|
|
|
4 |
Π |
646 |
612 |
40.39 |
|
|
|
4 |
Π |
646 |
612 |
40.39 |
|
|
|
5 |
Π |
333 |
316 |
2.11 |
|
|
|
5 |
Π |
333 |
316 |
2.11 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4245.0 cm
-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 4023.9 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.