Vibrational Frequencies calculated at CCSD(T)/3-21G
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1' |
720 |
713 |
|
|
|
|
2 |
A2" |
276 |
273 |
|
|
|
|
3 |
E' |
1034 |
1024 |
|
|
|
|
3 |
E' |
1034 |
1024 |
|
|
|
|
4 |
E' |
276 |
274 |
|
|
|
|
4 |
E' |
276 |
274 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1808.4 cm
-1
Scaled (by 0.9906) Zero Point Vibrational Energy (zpe) 1791.4 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.