Vibrational Frequencies calculated at CCSD/6-311+G(3df,2p)
| 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 |
2153 |
2031 |
275.67 |
|
|
|
| 2 |
Σ |
475 |
448 |
81.10 |
|
|
|
| 3 |
Π |
125 |
117 |
0.64 |
|
|
|
| 3 |
Π |
125 |
117 |
0.64 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1438.3 cm
-1
Scaled (by 0.9431) Zero Point Vibrational Energy (zpe) 1356.4 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.