Vibrational Frequencies calculated at CCSD/aug-cc-pVDZ
| 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' |
669 |
645 |
0.00 |
|
|
|
| 2 |
A2" |
207 |
199 |
75.13 |
|
|
|
| 3 |
E' |
754 |
726 |
114.49 |
|
|
|
| 3 |
E' |
754 |
726 |
114.49 |
|
|
|
| 4 |
E' |
198 |
191 |
34.69 |
|
|
|
| 4 |
E' |
198 |
191 |
34.69 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1389.5 cm
-1
Scaled (by 0.9634) Zero Point Vibrational Energy (zpe) 1338.7 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.