Vibrational Frequencies calculated at QCISD/6-311G*
| 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 |
870 |
833 |
125.58 |
|
|
|
| 2 |
A1 |
555 |
532 |
2.65 |
|
|
|
| 3 |
A1 |
520 |
498 |
32.21 |
|
|
|
| 4 |
A1 |
219 |
210 |
1.11 |
|
|
|
| 5 |
A2 |
454 |
435 |
0.00 |
|
|
|
| 6 |
B1 |
855 |
819 |
168.43 |
|
|
|
| 7 |
B1 |
348 |
333 |
16.52 |
|
|
|
| 8 |
B2 |
739 |
707 |
610.30 |
|
|
|
| 9 |
B2 |
521 |
499 |
1.16 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2540.6 cm
-1
Scaled (by 0.9574) Zero Point Vibrational Energy (zpe) 2432.4 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.