Vibrational Frequencies calculated at CCD/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' |
2742 |
2623 |
0.45 |
|
|
|
2 |
A' |
2307 |
2207 |
3.69 |
|
|
|
3 |
A' |
986 |
944 |
9.31 |
|
|
|
4 |
A' |
698 |
668 |
0.71 |
|
|
|
5 |
A' |
328 |
314 |
3.70 |
|
|
|
6 |
A" |
380 |
364 |
1.30 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3720.2 cm
-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 3559.2 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.