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' |
3605 |
3605 |
|
|
|
|
| 2 |
A' |
3468 |
3468 |
|
|
|
|
| 3 |
A' |
2957 |
2957 |
|
|
|
|
| 4 |
A' |
1701 |
1701 |
|
|
|
|
| 5 |
A' |
1432 |
1432 |
|
|
|
|
| 6 |
A' |
1400 |
1400 |
|
|
|
|
| 7 |
A' |
1066 |
1066 |
|
|
|
|
| 8 |
A" |
1157 |
1157 |
|
|
|
|
| 9 |
A" |
796 |
796 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8790.6 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8790.6 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.