Vibrational Frequencies calculated at TPSSh/6-31G(2df,p)
| 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 |
1908 |
1841 |
0.00 |
|
|
|
| 2 |
Ag |
797 |
769 |
0.00 |
|
|
|
| 3 |
Ag |
391 |
377 |
0.00 |
|
|
|
| 4 |
Au |
197 |
190 |
0.00 |
|
|
|
| 5 |
B1u |
1199 |
1157 |
339.66 |
|
|
|
| 6 |
B1u |
546 |
527 |
2.04 |
|
|
|
| 7 |
B2g |
500 |
482 |
0.00 |
|
|
|
| 8 |
B2u |
1354 |
1307 |
358.40 |
|
|
|
| 9 |
B2u |
192 |
186 |
4.15 |
|
|
|
| 10 |
B3g |
1349 |
1302 |
0.00 |
|
|
|
| 11 |
B3g |
546 |
527 |
0.00 |
|
|
|
| 12 |
B3u |
427 |
412 |
2.73 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4702.5 cm
-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 4537.9 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.