Vibrational Frequencies calculated at QCISD(T)/cc-pVTZ
| 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 |
2285 |
2168 |
|
|
|
|
| 2 |
Σ |
1913 |
1815 |
|
|
|
|
| 3 |
Σ |
939 |
891 |
|
|
|
|
| 4 |
Π |
581 |
551 |
|
|
|
|
| 4 |
Π |
581 |
551 |
|
|
|
|
| 5 |
Π |
128 |
121 |
|
|
|
|
| 5 |
Π |
127 |
120 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3277.0 cm
-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 3108.5 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.