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 |
A1 |
2961 |
2833 |
49.00 |
|
|
|
| 2 |
A1 |
1854 |
1773 |
78.30 |
|
|
|
| 3 |
A1 |
1555 |
1488 |
3.27 |
|
|
|
| 4 |
B1 |
1201 |
1149 |
2.63 |
|
|
|
| 5 |
B2 |
3030 |
2899 |
144.29 |
|
|
|
| 6 |
B2 |
1285 |
1229 |
18.82 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5942.9 cm
-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 5685.6 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.