Vibrational Frequencies calculated at CCSD(T)/6-311+G(3df,2p)
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 |
669 |
660 |
|
|
|
|
2 |
Ag |
259 |
255 |
|
|
|
|
3 |
B1u |
457 |
451 |
|
|
|
|
4 |
B2u |
188 |
186 |
|
|
|
|
5 |
B3g |
434 |
428 |
|
|
|
|
6 |
B3u |
51 |
50 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1028.7 cm
-1
Scaled (by 0.9869) Zero Point Vibrational Energy (zpe) 1015.2 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.