Vibrational Frequencies calculated at CCD/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 |
3457 |
3277 |
2.22 |
|
|
|
| 2 |
A1 |
1671 |
1585 |
51.17 |
|
|
|
| 3 |
A1 |
1467 |
1391 |
28.23 |
|
|
|
| 4 |
B1 |
744 |
706 |
200.63 |
|
|
|
| 5 |
B2 |
3537 |
3353 |
12.58 |
|
|
|
| 6 |
B2 |
1055 |
1001 |
0.15 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5965.8 cm
-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 5655.6 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.