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 |
3240 |
3139 |
2.90 |
|
|
|
| 2 |
A1 |
1674 |
1622 |
22.84 |
|
|
|
| 3 |
A1 |
1336 |
1295 |
15.74 |
|
|
|
| 4 |
B1 |
843 |
816 |
257.46 |
|
|
|
| 5 |
B2 |
3280 |
3178 |
0.12 |
|
|
|
| 6 |
B2 |
1042 |
1009 |
1.44 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5707.2 cm
-1
Scaled (by 0.9688) Zero Point Vibrational Energy (zpe) 5529.1 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.