Vibrational Frequencies calculated at CCSD=FULL/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' |
493 |
468 |
0.00 |
|
|
|
| 2 |
A2" |
477 |
453 |
10.64 |
|
|
|
| 3 |
E' |
1005 |
955 |
390.81 |
|
|
|
| 3 |
E' |
1005 |
955 |
390.81 |
|
|
|
| 4 |
E' |
271 |
257 |
1.04 |
|
|
|
| 4 |
E' |
271 |
257 |
1.04 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1760.9 cm
-1
Scaled (by 0.9498) Zero Point Vibrational Energy (zpe) 1672.5 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.