Vibrational Frequencies calculated at CCSD/cc-pVDZ
| 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 |
1621 |
1536 |
12.02 |
|
|
|
| 2 |
Ag |
272 |
258 |
78.29 |
|
|
|
| 3 |
Ag |
149 |
142 |
78.89 |
|
|
|
| 4 |
Au |
57 |
54 |
78.92 |
|
|
|
| 5 |
B1u |
647 |
613 |
13.53 |
|
|
|
| 6 |
B1u |
193 |
183 |
58.39 |
|
|
|
| 7 |
B2g |
485 |
460 |
12.12 |
|
|
|
| 8 |
B2u |
791 |
749 |
13.07 |
|
|
|
| 9 |
B2u |
121 |
115 |
68.83 |
|
|
|
| 10 |
B3g |
919 |
871 |
12.28 |
|
|
|
| 11 |
B3g |
216 |
204 |
70.88 |
|
|
|
| 12 |
B3u |
255 |
242 |
12.76 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2863.5 cm
-1
Scaled (by 0.9473) Zero Point Vibrational Energy (zpe) 2712.6 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.