Vibrational Frequencies calculated at CCD/3-21G
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' |
3151 |
3063 |
6.72 |
|
|
|
2 |
A' |
1561 |
1518 |
8.74 |
|
|
|
3 |
A' |
1173 |
1141 |
54.32 |
|
|
|
4 |
A' |
587 |
570 |
36.65 |
|
|
|
5 |
A" |
3292 |
3201 |
24.88 |
|
|
|
6 |
A" |
1187 |
1154 |
6.87 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5475.3 cm
-1
Scaled (by 0.9723) Zero Point Vibrational Energy (zpe) 5323.7 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.