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 |
Ag |
274 |
262 |
0.00 |
|
|
|
| 2 |
Ag |
132 |
127 |
0.00 |
|
|
|
| 3 |
B1u |
292 |
280 |
112.55 |
|
|
|
| 4 |
B2u |
241 |
231 |
106.80 |
|
|
|
| 5 |
B3g |
248 |
237 |
0.00 |
|
|
|
| 6 |
B3u |
96 |
92 |
76.81 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 641.6 cm
-1
Scaled (by 0.9574) Zero Point Vibrational Energy (zpe) 614.2 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.