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 |
2956 |
2837 |
98.58 |
|
|
|
2 |
A1 |
1185 |
1137 |
24.90 |
|
|
|
3 |
A1 |
608 |
584 |
7.58 |
|
|
|
4 |
E |
3043 |
2920 |
54.38 |
|
|
|
4 |
E |
3043 |
2920 |
54.38 |
|
|
|
5 |
E |
1508 |
1447 |
5.69 |
|
|
|
5 |
E |
1508 |
1447 |
5.69 |
|
|
|
6 |
E |
537 |
515 |
256.92 |
|
|
|
6 |
E |
537 |
515 |
256.92 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7461.9 cm
-1
Scaled (by 0.9595) Zero Point Vibrational Energy (zpe) 7159.7 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.