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 |
3205 |
3039 |
47.47 |
|
|
|
2 |
A1 |
1783 |
1690 |
0.01 |
|
|
|
3 |
A1 |
1647 |
1562 |
12.57 |
|
|
|
4 |
B1 |
1043 |
989 |
122.62 |
|
|
|
5 |
B2 |
3242 |
3074 |
46.92 |
|
|
|
6 |
B2 |
1372 |
1301 |
6.45 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6146.5 cm
-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 5826.8 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.