Vibrational Frequencies calculated at QCISD(T)/aug-cc-pVTZ
| 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' |
3591 |
3471 |
|
|
|
|
| 2 |
A' |
3444 |
3329 |
|
|
|
|
| 3 |
A' |
2916 |
2819 |
|
|
|
|
| 4 |
A' |
1688 |
1632 |
|
|
|
|
| 5 |
A' |
1418 |
1371 |
|
|
|
|
| 6 |
A' |
1391 |
1345 |
|
|
|
|
| 7 |
A' |
1065 |
1029 |
|
|
|
|
| 8 |
A" |
1146 |
1108 |
|
|
|
|
| 9 |
A" |
777 |
752 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8717.2 cm
-1
Scaled (by 0.9668) Zero Point Vibrational Energy (zpe) 8427.8 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.