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 |
|
A' |
3203 |
3078 |
1.21 |
|
|
|
|
A' |
627 |
602 |
10.20 |
|
|
|
|
A' |
445 |
428 |
24.00 |
|
|
|
|
A' |
180 |
173 |
0.13 |
|
|
|
|
A" |
1231 |
1183 |
56.80 |
|
|
|
|
A" |
781 |
751 |
87.19 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3233.7 cm
-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 3107.9 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.