Vibrational Frequencies calculated at QCISD/6-31G(2df,p)
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 |
2458 |
2329 |
19.42 |
|
|
|
2 |
A1 |
1051 |
995 |
20.85 |
|
|
|
3 |
E |
2466 |
2336 |
57.43 |
|
|
|
3 |
E |
2466 |
2336 |
57.43 |
|
|
|
4 |
E |
1171 |
1110 |
12.24 |
|
|
|
4 |
E |
1171 |
1110 |
12.24 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5391.7 cm
-1
Scaled (by 0.9474) Zero Point Vibrational Energy (zpe) 5108.1 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.