Vibrational Frequencies calculated at CID/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 |
1823 |
1705 |
486.49 |
|
|
|
2 |
A1 |
898 |
840 |
94.87 |
|
|
|
3 |
A1 |
805 |
753 |
18.51 |
|
|
|
4 |
A1 |
533 |
498 |
106.60 |
|
|
|
5 |
B1 |
776 |
725 |
49.83 |
|
|
|
6 |
B1 |
169 |
158 |
61.78 |
|
|
|
7 |
B2 |
1019 |
953 |
504.78 |
|
|
|
8 |
B2 |
673 |
629 |
0.93 |
|
|
|
9 |
B2 |
488 |
456 |
7.46 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3592.0 cm
-1
Scaled (by 0.9352) Zero Point Vibrational Energy (zpe) 3359.2 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.