Vibrational Frequencies calculated at CID/cc-pV(T+d)Z
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A' |
944 |
944 |
127.23 |
|
|
|
| 2 |
A' |
639 |
639 |
15.98 |
|
|
|
| 3 |
A' |
416 |
416 |
17.59 |
|
|
|
| 4 |
A' |
196 |
196 |
6.92 |
|
|
|
| 5 |
A" |
783 |
783 |
616.70 |
|
|
|
| 6 |
A" |
524 |
524 |
2.48 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1750.7 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1750.7 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.