Vibrational Frequencies calculated at QCISD/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' |
1818 |
1744 |
175.93 |
|
|
|
| 2 |
A' |
952 |
913 |
4.09 |
|
|
|
| 3 |
A' |
794 |
761 |
42.55 |
|
|
|
| 4 |
A' |
457 |
439 |
129.23 |
|
|
|
| 5 |
A' |
305 |
292 |
0.06 |
|
|
|
| 6 |
A" |
357 |
343 |
0.37 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2341.2 cm
-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 2246.2 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.