Vibrational Frequencies calculated at TPSSh/3-21G*
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A1 |
1485 |
1434 |
0.35 |
|
|
|
| 2 |
A1 |
976 |
942 |
38.89 |
|
|
|
| 3 |
A1 |
411 |
397 |
0.05 |
|
|
|
| 4 |
A1 |
191 |
184 |
0.20 |
|
|
|
| 5 |
A2 |
207 |
200 |
0.00 |
|
|
|
| 6 |
B1 |
113 |
109 |
0.02 |
|
|
|
| 7 |
B2 |
1424 |
1375 |
331.81 |
|
|
|
| 8 |
B2 |
623 |
601 |
468.80 |
|
|
|
| 9 |
B2 |
594 |
574 |
217.29 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3011.1 cm
-1
Scaled (by 0.9657) Zero Point Vibrational Energy (zpe) 2907.9 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.