Vibrational Frequencies calculated at QCISD(TQ)/Def2TZVPP
| 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' |
3856 |
3856 |
|
|
|
|
| 2 |
A' |
3457 |
3457 |
|
|
|
|
| 3 |
A' |
1671 |
1671 |
|
|
|
|
| 4 |
A' |
1418 |
1418 |
|
|
|
|
| 5 |
A' |
1164 |
1164 |
|
|
|
|
| 6 |
A' |
929 |
929 |
|
|
|
|
| 7 |
A" |
3540 |
3540 |
|
|
|
|
| 8 |
A" |
1332 |
1332 |
|
|
|
|
| 9 |
A" |
416 |
416 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8891.2 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8891.2 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.