Vibrational Frequencies calculated at PBE1PBE/6-31G*
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' |
3768 |
3581 |
69.31 |
|
|
|
2 |
A' |
1840 |
1749 |
130.91 |
|
|
|
3 |
A' |
1355 |
1288 |
200.95 |
|
|
|
4 |
A' |
924 |
878 |
172.58 |
|
|
|
5 |
A' |
674 |
641 |
61.31 |
|
|
|
6 |
A" |
619 |
589 |
112.98 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4590.5 cm
-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 4362.4 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.