Vibrational Frequencies calculated at CCSD/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 |
A1 |
2981 |
2845 |
54.94 |
|
|
|
| 2 |
A1 |
1820 |
1737 |
82.39 |
|
|
|
| 3 |
A1 |
1586 |
1513 |
8.66 |
|
|
|
| 4 |
B1 |
1216 |
1161 |
2.51 |
|
|
|
| 5 |
B2 |
3051 |
2912 |
118.64 |
|
|
|
| 6 |
B2 |
1304 |
1245 |
12.49 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5979.2 cm
-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 5706.5 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.