Vibrational Frequencies calculated at CCSD=FULL/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 |
3220 |
3032 |
0.00 |
|
|
|
| 2 |
Ag |
1711 |
1611 |
0.00 |
|
|
|
| 3 |
Ag |
1402 |
1320 |
0.00 |
|
|
|
| 4 |
Au |
1077 |
1014 |
0.00 |
|
|
|
| 5 |
B1u |
3200 |
3013 |
9.82 |
|
|
|
| 6 |
B1u |
1500 |
1412 |
6.24 |
|
|
|
| 7 |
B2g |
971 |
914 |
0.00 |
|
|
|
| 8 |
B2u |
3307 |
3114 |
17.76 |
|
|
|
| 9 |
B2u |
838 |
789 |
0.22 |
|
|
|
| 10 |
B3g |
3281 |
3090 |
0.00 |
|
|
|
| 11 |
B3g |
1260 |
1186 |
0.00 |
|
|
|
| 12 |
B3u |
992 |
934 |
74.04 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 11378.5 cm
-1
Scaled (by 0.9416) Zero Point Vibrational Energy (zpe) 10714.0 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.