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' |
756 |
726 |
310.32 |
|
|
|
2 |
A' |
711 |
682 |
28.94 |
|
|
|
3 |
A' |
384 |
368 |
9.56 |
|
|
|
4 |
A' |
314 |
301 |
11.27 |
|
|
|
5 |
A" |
714 |
685 |
135.32 |
|
|
|
6 |
A" |
254 |
243 |
0.40 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1566.6 cm
-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 1503.0 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.