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' |
3243 |
3136 |
|
|
|
|
| 2 |
A' |
3215 |
3109 |
|
|
|
|
| 3 |
A' |
1696 |
1640 |
|
|
|
|
| 4 |
A' |
1352 |
1307 |
|
|
|
|
| 5 |
A' |
1249 |
1207 |
|
|
|
|
| 6 |
A' |
1072 |
1037 |
|
|
|
|
| 7 |
A' |
810 |
783 |
|
|
|
|
| 8 |
A' |
656 |
635 |
|
|
|
|
| 9 |
A' |
193 |
187 |
|
|
|
|
| 10 |
A" |
859 |
830 |
|
|
|
|
| 11 |
A" |
743 |
719 |
|
|
|
|
| 12 |
A" |
443 |
428 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7766.0 cm
-1
Scaled (by 0.9668) Zero Point Vibrational Energy (zpe) 7508.2 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.