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 |
1865 |
1765 |
129.76 |
|
|
|
| 2 |
A1 |
1075 |
1017 |
167.93 |
|
|
|
| 3 |
A1 |
636 |
602 |
2.75 |
|
|
|
| 4 |
A1 |
444 |
420 |
1.33 |
|
|
|
| 5 |
A1 |
268 |
254 |
0.09 |
|
|
|
| 6 |
A2 |
159 |
151 |
0.00 |
|
|
|
| 7 |
B1 |
595 |
563 |
10.97 |
|
|
|
| 8 |
B1 |
337 |
319 |
0.19 |
|
|
|
| 9 |
B2 |
1411 |
1335 |
126.03 |
|
|
|
| 10 |
B2 |
1042 |
987 |
108.48 |
|
|
|
| 11 |
B2 |
469 |
443 |
0.40 |
|
|
|
| 12 |
B2 |
193 |
183 |
2.69 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4246.4 cm
-1
Scaled (by 0.9465) Zero Point Vibrational Energy (zpe) 4019.2 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.