Vibrational Frequencies calculated at QCISD(T)=FULL/aug-cc-pVQZ
| 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' |
3611 |
3611 |
|
|
|
|
| 2 |
A' |
3467 |
3467 |
|
|
|
|
| 3 |
A' |
2944 |
2944 |
|
|
|
|
| 4 |
A' |
1699 |
1699 |
|
|
|
|
| 5 |
A' |
1435 |
1435 |
|
|
|
|
| 6 |
A' |
1401 |
1401 |
|
|
|
|
| 7 |
A' |
1072 |
1072 |
|
|
|
|
| 8 |
A" |
1157 |
1157 |
|
|
|
|
| 9 |
A" |
813 |
813 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8799.2 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8799.2 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.