Vibrational Frequencies calculated at CCD/TZVP
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' |
2607 |
2472 |
0.00 |
|
|
|
2 |
A2" |
1185 |
1123 |
102.57 |
|
|
|
3 |
E' |
2745 |
2602 |
131.27 |
|
|
|
3 |
E' |
2745 |
2602 |
131.27 |
|
|
|
4 |
E' |
1246 |
1182 |
21.23 |
|
|
|
4 |
E' |
1246 |
1182 |
21.23 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5886.8 cm
-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 5580.7 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.