Vibrational Frequencies calculated at CCD/6-31G(2df,p)
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' |
3878 |
3673 |
153.45 |
|
|
|
2 |
A' |
2432 |
2303 |
90.69 |
|
|
|
3 |
A' |
1296 |
1228 |
102.74 |
|
|
|
4 |
A' |
1115 |
1056 |
57.80 |
|
|
|
5 |
A' |
468 |
443 |
15.42 |
|
|
|
6 |
A" |
527 |
499 |
7.48 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4858.1 cm
-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 4601.5 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.