Vibrational Frequencies calculated at CCD/cc-pVTZ
| 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 |
3465 |
3235 |
3.10 |
|
|
|
| 2 |
A1 |
1657 |
1547 |
55.32 |
|
|
|
| 3 |
A1 |
1466 |
1369 |
22.77 |
|
|
|
| 4 |
B1 |
740 |
691 |
170.64 |
|
|
|
| 5 |
B2 |
3549 |
3314 |
18.24 |
|
|
|
| 6 |
B2 |
1046 |
977 |
0.07 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5961.3 cm
-1
Scaled (by 0.9337) Zero Point Vibrational Energy (zpe) 5566.1 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.