Vibrational Frequencies calculated at CCSD=FULL/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 |
3184 |
2998 |
10.70 |
|
|
|
2 |
A1 |
1500 |
1412 |
3.52 |
|
|
|
3 |
A1 |
963 |
907 |
2.03 |
|
|
|
4 |
B1 |
986 |
928 |
46.39 |
|
|
|
5 |
B2 |
3276 |
3085 |
0.86 |
|
|
|
6 |
B2 |
934 |
880 |
3.77 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5420.9 cm
-1
Scaled (by 0.9416) Zero Point Vibrational Energy (zpe) 5104.3 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.