Vibrational Frequencies calculated at CCD/cc-pVDZ
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A |
3213 |
3074 |
14.12 |
|
|
|
| 2 |
A |
1332 |
1275 |
86.94 |
|
|
|
| 3 |
A |
1213 |
1161 |
168.32 |
|
|
|
| 4 |
A |
874 |
837 |
47.18 |
|
|
|
| 5 |
A |
788 |
754 |
32.47 |
|
|
|
| 6 |
A |
412 |
394 |
1.95 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3916.6 cm
-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 3747.0 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.