Vibrational Frequencies calculated at QCISD(T)=FULL/daug-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 |
A' |
3584 |
3584 |
|
|
|
|
| 2 |
A' |
3429 |
3429 |
|
|
|
|
| 3 |
A' |
2899 |
2899 |
|
|
|
|
| 4 |
A' |
1688 |
1688 |
|
|
|
|
| 5 |
A' |
1404 |
1404 |
|
|
|
|
| 6 |
A' |
1379 |
1379 |
|
|
|
|
| 7 |
A' |
1059 |
1059 |
|
|
|
|
| 8 |
A" |
1129 |
1129 |
|
|
|
|
| 9 |
A" |
782 |
782 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8676.2 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8676.2 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.