Vibrational Frequencies calculated at CID/6-311G*
| 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 |
780 |
724 |
0.00 |
|
|
|
| 2 |
Ag |
376 |
349 |
0.00 |
|
|
|
| 3 |
B1u |
587 |
545 |
161.99 |
|
|
|
| 4 |
B2u |
260 |
242 |
106.90 |
|
|
|
| 5 |
B3g |
513 |
477 |
0.00 |
|
|
|
| 6 |
B3u |
62 |
57 |
127.70 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1288.2 cm
-1
Scaled (by 0.9291) Zero Point Vibrational Energy (zpe) 1196.9 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.