Vibrational Frequencies calculated at CCD/6-31G*
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 |
3078 |
2914 |
0.15 |
|
|
|
2 |
A1 |
1965 |
1860 |
4.32 |
|
|
|
3 |
A1 |
1453 |
1375 |
14.46 |
|
|
|
4 |
B1 |
1139 |
1078 |
31.51 |
|
|
|
5 |
B2 |
3144 |
2976 |
14.64 |
|
|
|
6 |
B2 |
997 |
943 |
8.58 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5887.8 cm
-1
Scaled (by 0.9465) Zero Point Vibrational Energy (zpe) 5572.8 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.