Vibrational Frequencies calculated at CCSD=FULL/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 |
A1' |
701 |
665 |
0.00 |
|
|
|
2 |
A2" |
305 |
289 |
153.93 |
|
|
|
3 |
E' |
971 |
921 |
184.16 |
|
|
|
3 |
E' |
971 |
921 |
184.16 |
|
|
|
4 |
E' |
241 |
229 |
37.76 |
|
|
|
4 |
E' |
241 |
229 |
37.76 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1715.3 cm
-1
Scaled (by 0.9481) Zero Point Vibrational Energy (zpe) 1626.3 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.