Vibrational Frequencies calculated at MP3/6-31G*
| 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 |
1010 |
948 |
0.00 |
|
|
|
| 2 |
Ag |
665 |
624 |
0.00 |
|
|
|
| 3 |
B1u |
728 |
683 |
5.05 |
|
|
|
| 4 |
B2u |
857 |
804 |
26.76 |
|
|
|
| 5 |
B3g |
994 |
933 |
0.00 |
|
|
|
| 6 |
B3u |
476 |
447 |
30.48 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2365.1 cm
-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 2219.9 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.