Vibrational Frequencies calculated at CCSD/6-31G*
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' |
1067 |
1007 |
0.00 |
|
|
|
2 |
A2" |
480 |
453 |
43.84 |
|
|
|
3 |
E' |
1400 |
1322 |
189.94 |
|
|
|
3 |
E' |
1400 |
1322 |
189.94 |
|
|
|
4 |
E' |
517 |
488 |
33.13 |
|
|
|
4 |
E' |
517 |
488 |
33.13 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2689.4 cm
-1
Scaled (by 0.9443) Zero Point Vibrational Energy (zpe) 2539.6 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.