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 |
3118 |
2951 |
41.81 |
|
|
|
2 |
A1 |
1603 |
1517 |
4.71 |
|
|
|
3 |
A1 |
1162 |
1100 |
102.04 |
|
|
|
4 |
A1 |
529 |
501 |
5.91 |
|
|
|
5 |
A2 |
1306 |
1236 |
0.00 |
|
|
|
6 |
B1 |
3190 |
3020 |
58.50 |
|
|
|
7 |
B1 |
1216 |
1151 |
21.77 |
|
|
|
8 |
B2 |
1522 |
1441 |
48.58 |
|
|
|
9 |
B2 |
1184 |
1120 |
196.91 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7415.2 cm
-1
Scaled (by 0.9465) Zero Point Vibrational Energy (zpe) 7018.5 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.