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 |
A1 |
3327 |
3182 |
18.19 |
|
|
|
2 |
A1 |
1665 |
1593 |
5.01 |
|
|
|
3 |
A1 |
930 |
890 |
47.84 |
|
|
|
4 |
B1 |
554 |
530 |
223.52 |
|
|
|
5 |
B2 |
3406 |
3258 |
32.24 |
|
|
|
6 |
B2 |
457 |
438 |
163.52 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5169.8 cm
-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 4944.9 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.