Vibrational Frequencies calculated at CCD/6-311+G(3df,2p)
| 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 |
1623 |
1531 |
12.02 |
|
|
|
| 2 |
Ag |
278 |
262 |
78.28 |
|
|
|
| 3 |
Ag |
151 |
142 |
78.89 |
|
|
|
| 4 |
Au |
57 |
54 |
78.92 |
|
|
|
| 5 |
B1u |
662 |
624 |
13.55 |
|
|
|
| 6 |
B1u |
196 |
185 |
58.07 |
|
|
|
| 7 |
B2g |
498 |
469 |
12.12 |
|
|
|
| 8 |
B2u |
809 |
763 |
13.07 |
|
|
|
| 9 |
B2u |
122 |
115 |
68.89 |
|
|
|
| 10 |
B3g |
922 |
870 |
12.31 |
|
|
|
| 11 |
B3g |
217 |
205 |
69.91 |
|
|
|
| 12 |
B3u |
253 |
238 |
12.76 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2893.8 cm
-1
Scaled (by 0.9431) Zero Point Vibrational Energy (zpe) 2729.1 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.