Vibrational Frequencies calculated at CISD/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 |
A' |
3369 |
3119 |
12.51 |
|
|
|
| 2 |
A' |
1780 |
1647 |
8.54 |
|
|
|
| 3 |
A' |
1370 |
1268 |
10.34 |
|
|
|
| 4 |
A' |
1024 |
948 |
94.49 |
|
|
|
| 5 |
A' |
907 |
840 |
97.09 |
|
|
|
| 6 |
A' |
673 |
623 |
12.54 |
|
|
|
| 7 |
A' |
411 |
381 |
0.03 |
|
|
|
| 8 |
A' |
295 |
273 |
0.44 |
|
|
|
| 9 |
A' |
184 |
170 |
1.00 |
|
|
|
| 10 |
A" |
891 |
825 |
28.50 |
|
|
|
| 11 |
A" |
508 |
470 |
3.59 |
|
|
|
| 12 |
A" |
221 |
204 |
0.99 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5815.7 cm
-1
Scaled (by 0.9258) Zero Point Vibrational Energy (zpe) 5384.2 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.