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 |
2055 |
1945 |
420.74 |
|
|
|
2 |
A1 |
1003 |
949 |
55.13 |
|
|
|
3 |
A1 |
581 |
550 |
5.88 |
|
|
|
4 |
B1 |
783 |
741 |
41.95 |
|
|
|
5 |
B2 |
1343 |
1272 |
405.22 |
|
|
|
6 |
B2 |
629 |
595 |
11.17 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3197.1 cm
-1
Scaled (by 0.9465) Zero Point Vibrational Energy (zpe) 3026.0 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.