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 |
Ag |
724 |
681 |
0.00 |
|
|
|
2 |
Ag |
278 |
262 |
0.00 |
|
|
|
3 |
B1u |
487 |
459 |
217.40 |
|
|
|
4 |
B2u |
206 |
194 |
92.86 |
|
|
|
5 |
B3g |
466 |
439 |
0.00 |
|
|
|
6 |
B3u |
45 |
42 |
84.62 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1102.4 cm
-1
Scaled (by 0.9416) Zero Point Vibrational Energy (zpe) 1038.0 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.