Vibrational Frequencies calculated at CID/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' |
1120 |
1035 |
0.00 |
|
|
|
| 2 |
A2" |
519 |
480 |
53.07 |
|
|
|
| 3 |
E' |
1450 |
1340 |
241.22 |
|
|
|
| 3 |
E' |
1450 |
1340 |
241.22 |
|
|
|
| 4 |
E' |
535 |
494 |
40.31 |
|
|
|
| 4 |
E' |
535 |
494 |
40.31 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2803.7 cm
-1
Scaled (by 0.924) Zero Point Vibrational Energy (zpe) 2590.6 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.