Vibrational Frequencies calculated at CCD/aug-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' |
3503 |
3352 |
5.04 |
|
|
|
2 |
A' |
1627 |
1557 |
20.17 |
|
|
|
3 |
A' |
1090 |
1043 |
59.11 |
|
|
|
4 |
A' |
731 |
699 |
2.31 |
|
|
|
5 |
A" |
3597 |
3442 |
17.33 |
|
|
|
6 |
A" |
1217 |
1165 |
0.18 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5882.8 cm
-1
Scaled (by 0.957) Zero Point Vibrational Energy (zpe) 5629.8 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.