Vibrational Frequencies calculated at CCSD/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 |
1191 |
1124 |
169.06 |
|
|
|
2 |
A1 |
568 |
537 |
118.52 |
|
|
|
3 |
A1 |
405 |
382 |
0.11 |
|
|
|
4 |
A1 |
210 |
198 |
0.02 |
|
|
|
5 |
A2 |
272 |
257 |
0.00 |
|
|
|
6 |
B1 |
610 |
576 |
316.02 |
|
|
|
7 |
B1 |
383 |
361 |
0.08 |
|
|
|
8 |
B2 |
1439 |
1359 |
193.44 |
|
|
|
9 |
B2 |
361 |
341 |
10.70 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2719.0 cm
-1
Scaled (by 0.9443) Zero Point Vibrational Energy (zpe) 2567.5 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.