Vibrational Frequencies calculated at QCISD/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' |
3724 |
3579 |
204.20 |
|
|
|
2 |
A' |
2308 |
2218 |
407.38 |
|
|
|
3 |
A' |
1282 |
1233 |
9.11 |
|
|
|
4 |
A' |
618 |
594 |
231.57 |
|
|
|
5 |
A' |
539 |
518 |
153.92 |
|
|
|
6 |
A" |
562 |
540 |
0.18 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4516.4 cm
-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 4340.7 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.