Vibrational Frequencies calculated at CCD/aug-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 |
2348 |
2264 |
2101.11 |
|
|
|
| 2 |
Σ |
1995 |
1924 |
56.42 |
|
|
|
| 3 |
Σ |
962 |
928 |
0.28 |
|
|
|
| 4 |
Π |
591 |
570 |
30.14 |
|
|
|
| 4 |
Π |
591 |
570 |
30.14 |
|
|
|
| 5 |
Π |
77i |
75i |
2.62 |
|
|
|
| 5 |
Π |
77i |
75i |
2.62 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3166.3 cm
-1
Scaled (by 0.9645) Zero Point Vibrational Energy (zpe) 3053.9 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.