Vibrational Frequencies calculated at MP3=FULL/aug-cc-pVDZ
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 |
969 |
969 |
0.00 |
|
|
|
2 |
Ag |
655 |
655 |
0.00 |
|
|
|
3 |
B1u |
697 |
697 |
4.44 |
|
|
|
4 |
B2u |
818 |
818 |
26.14 |
|
|
|
5 |
B3g |
956 |
956 |
0.00 |
|
|
|
6 |
B3u |
458 |
458 |
19.44 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2276.2 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2276.2 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.