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 |
3185 |
2999 |
5.21 |
|
|
|
2 |
A1 |
1510 |
1422 |
0.00 |
|
|
|
3 |
A1 |
745 |
702 |
12.18 |
|
|
|
4 |
A1 |
293 |
276 |
0.54 |
|
|
|
5 |
A2 |
1220 |
1149 |
0.00 |
|
|
|
6 |
B1 |
3262 |
3072 |
0.05 |
|
|
|
7 |
B1 |
929 |
874 |
1.21 |
|
|
|
8 |
B2 |
1333 |
1255 |
44.57 |
|
|
|
9 |
B2 |
816 |
768 |
113.95 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6646.6 cm
-1
Scaled (by 0.9416) Zero Point Vibrational Energy (zpe) 6258.5 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.