Vibrational Frequencies calculated at CCD/6-31+G**
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' |
3245 |
3058 |
20.20 |
|
|
|
2 |
A' |
1191 |
1122 |
103.98 |
|
|
|
3 |
A' |
1068 |
1006 |
9.91 |
|
|
|
4 |
A' |
544 |
512 |
6.23 |
|
|
|
5 |
A" |
1382 |
1303 |
82.11 |
|
|
|
6 |
A" |
1218 |
1148 |
244.09 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4323.8 cm
-1
Scaled (by 0.9423) Zero Point Vibrational Energy (zpe) 4074.3 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.