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' |
1781 |
1708 |
213.38 |
|
|
|
2 |
A' |
880 |
844 |
8.54 |
|
|
|
3 |
A' |
643 |
617 |
45.50 |
|
|
|
4 |
A' |
503 |
482 |
92.54 |
|
|
|
5 |
A' |
260 |
249 |
0.07 |
|
|
|
6 |
A" |
366 |
351 |
1.88 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2215.8 cm
-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 2125.8 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.