Vibrational Frequencies calculated at CID/6-31G(2df,p)
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 |
975 |
975 |
115.33 |
|
|
|
2 |
A1 |
620 |
620 |
4.02 |
|
|
|
3 |
A1 |
580 |
580 |
24.69 |
|
|
|
4 |
A1 |
241 |
241 |
0.55 |
|
|
|
5 |
A2 |
508 |
508 |
0.00 |
|
|
|
6 |
B1 |
962 |
962 |
162.21 |
|
|
|
7 |
B1 |
394 |
394 |
10.18 |
|
|
|
8 |
B2 |
831 |
831 |
597.45 |
|
|
|
9 |
B2 |
582 |
582 |
3.34 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2846.4 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2846.4 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.