Vibrational Frequencies calculated at CCD/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' |
1097 |
1058 |
137.75 |
|
|
|
2 |
A' |
842 |
813 |
171.88 |
|
|
|
3 |
A' |
474 |
458 |
0.27 |
|
|
|
4 |
A' |
353 |
340 |
0.16 |
|
|
|
5 |
A' |
279 |
269 |
0.31 |
|
|
|
6 |
A' |
169 |
163 |
0.08 |
|
|
|
7 |
A" |
794 |
766 |
174.62 |
|
|
|
8 |
A" |
320 |
308 |
0.18 |
|
|
|
9 |
A" |
205 |
198 |
0.04 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2266.3 cm
-1
Scaled (by 0.9645) Zero Point Vibrational Energy (zpe) 2185.8 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.