Vibrational Frequencies calculated at QCISD(T)/aug-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' |
3226 |
3155 |
|
|
|
|
| 2 |
A' |
3125 |
3056 |
|
|
|
|
| 3 |
A' |
2347 |
2295 |
|
|
|
|
| 4 |
A' |
1448 |
1416 |
|
|
|
|
| 5 |
A' |
1027 |
1004 |
|
|
|
|
| 6 |
A' |
954 |
933 |
|
|
|
|
| 7 |
A' |
747 |
731 |
|
|
|
|
| 8 |
A" |
884 |
865 |
|
|
|
|
| 9 |
A" |
823 |
805 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7290.7 cm
-1
Scaled (by 0.9778) Zero Point Vibrational Energy (zpe) 7128.8 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.