Vibrational Frequencies calculated at CCD/6-31+G**
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
Ag |
363 |
342 |
0.00 |
|
|
|
| 2 |
Ag |
656 |
618 |
0.00 |
|
|
|
| 3 |
B1u |
660 |
622 |
309.41 |
|
|
|
| 4 |
B2u |
560 |
528 |
303.72 |
|
|
|
| 5 |
B3g |
563 |
530 |
0.00 |
|
|
|
| 6 |
B3u |
296 |
279 |
223.10 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1549.1 cm
-1
Scaled (by 0.9423) Zero Point Vibrational Energy (zpe) 1459.7 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.