Vibrational Frequencies calculated at QCISD(T)=FULL/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' |
3839 |
3839 |
|
|
|
|
| 2 |
A' |
3241 |
3241 |
|
|
|
|
| 3 |
A' |
3135 |
3135 |
|
|
|
|
| 4 |
A' |
1693 |
1693 |
|
|
|
|
| 5 |
A' |
1454 |
1454 |
|
|
|
|
| 6 |
A' |
1349 |
1349 |
|
|
|
|
| 7 |
A' |
1173 |
1173 |
|
|
|
|
| 8 |
A' |
912 |
912 |
|
|
|
|
| 9 |
A' |
530 |
530 |
|
|
|
|
| 10 |
A" |
965 |
965 |
|
|
|
|
| 11 |
A" |
791 |
791 |
|
|
|
|
| 12 |
A" |
418 |
418 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9750.1 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9750.1 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.