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 |
2349 |
2227 |
56.77 |
|
|
|
2 |
A1 |
987 |
936 |
156.50 |
|
|
|
3 |
A1 |
865 |
820 |
84.66 |
|
|
|
4 |
A1 |
310 |
294 |
22.53 |
|
|
|
5 |
A2 |
734 |
695 |
0.00 |
|
|
|
6 |
B1 |
2363 |
2241 |
144.16 |
|
|
|
7 |
B1 |
720 |
682 |
161.70 |
|
|
|
8 |
B2 |
978 |
927 |
376.89 |
|
|
|
9 |
B2 |
907 |
860 |
0.10 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5106.3 cm
-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 4840.8 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.