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' |
3178 |
2967 |
12.20 |
|
|
|
| 2 |
A' |
1512 |
1412 |
7.41 |
|
|
|
| 3 |
A' |
1228 |
1147 |
115.46 |
|
|
|
| 4 |
A' |
614 |
573 |
38.03 |
|
|
|
| 5 |
A" |
3332 |
3111 |
8.69 |
|
|
|
| 6 |
A" |
1202 |
1122 |
8.61 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5533.0 cm
-1
Scaled (by 0.9337) Zero Point Vibrational Energy (zpe) 5166.1 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.