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 |
A' |
3262 |
3045 |
0.65 |
|
|
|
| 2 |
A' |
3166 |
2957 |
3.38 |
|
|
|
| 3 |
A' |
2393 |
2234 |
89.90 |
|
|
|
| 4 |
A' |
1480 |
1382 |
2.43 |
|
|
|
| 5 |
A' |
1049 |
980 |
24.04 |
|
|
|
| 6 |
A' |
1023 |
955 |
2.44 |
|
|
|
| 7 |
A' |
753 |
703 |
0.99 |
|
|
|
| 8 |
A" |
924 |
862 |
40.64 |
|
|
|
| 9 |
A" |
865 |
808 |
26.13 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7457.3 cm
-1
Scaled (by 0.9337) Zero Point Vibrational Energy (zpe) 6962.9 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.