Vibrational Frequencies calculated at QCISD(T)/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' |
3590 |
3422 |
|
|
|
|
| 2 |
A' |
3427 |
3266 |
|
|
|
|
| 3 |
A' |
2892 |
2756 |
|
|
|
|
| 4 |
A' |
1672 |
1593 |
|
|
|
|
| 5 |
A' |
1420 |
1353 |
|
|
|
|
| 6 |
A' |
1392 |
1327 |
|
|
|
|
| 7 |
A' |
1053 |
1004 |
|
|
|
|
| 8 |
A" |
1150 |
1096 |
|
|
|
|
| 9 |
A" |
753 |
718 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8674.2 cm
-1
Scaled (by 0.9531) Zero Point Vibrational Energy (zpe) 8267.4 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.