Vibrational Frequencies calculated at B3LYP/TZVP
| 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 |
1907 |
1841 |
0.00 |
|
|
|
| 2 |
Ag |
793 |
766 |
0.00 |
|
|
|
| 3 |
Ag |
400 |
386 |
0.00 |
|
|
|
| 4 |
Au |
198 |
191 |
0.00 |
|
|
|
| 5 |
B1u |
1182 |
1141 |
403.80 |
|
|
|
| 6 |
B1u |
555 |
536 |
1.94 |
|
|
|
| 7 |
B2g |
544 |
525 |
0.00 |
|
|
|
| 8 |
B2u |
1320 |
1275 |
453.40 |
|
|
|
| 9 |
B2u |
215 |
207 |
5.57 |
|
|
|
| 10 |
B3g |
1326 |
1280 |
0.00 |
|
|
|
| 11 |
B3g |
555 |
536 |
0.00 |
|
|
|
| 12 |
B3u |
410 |
396 |
3.46 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4702.4 cm
-1
Scaled (by 0.9654) Zero Point Vibrational Energy (zpe) 4539.7 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.