Vibrational Frequencies calculated at CID/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 |
878 |
818 |
62.95 |
|
|
|
2 |
A1 |
631 |
588 |
0.01 |
|
|
|
3 |
A1 |
490 |
457 |
59.37 |
|
|
|
4 |
A1 |
142 |
132 |
0.61 |
|
|
|
5 |
A2 |
439 |
409 |
0.00 |
|
|
|
6 |
B1 |
936 |
872 |
87.97 |
|
|
|
7 |
B1 |
355 |
331 |
27.25 |
|
|
|
8 |
B2 |
892 |
831 |
373.98 |
|
|
|
9 |
B2 |
488 |
455 |
16.42 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2625.8 cm
-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 2446.2 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.