Vibrational Frequencies calculated at CCSD/6-31G(2df,p)
| 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 |
702 |
664 |
0.00 |
|
|
|
| 2 |
Ag |
370 |
350 |
0.00 |
|
|
|
| 3 |
B1u |
576 |
545 |
177.07 |
|
|
|
| 4 |
B2u |
262 |
248 |
98.36 |
|
|
|
| 5 |
B3g |
500 |
472 |
0.00 |
|
|
|
| 6 |
B3u |
71 |
68 |
110.18 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1240.7 cm
-1
Scaled (by 0.9455) Zero Point Vibrational Energy (zpe) 1173.0 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.