Vibrational Frequencies calculated at CCSD=FULL/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 |
1625 |
1625 |
12.02 |
|
|
|
| 2 |
Ag |
273 |
273 |
78.28 |
|
|
|
| 3 |
Ag |
150 |
150 |
78.89 |
|
|
|
| 4 |
Au |
57 |
57 |
78.92 |
|
|
|
| 5 |
B1u |
649 |
649 |
13.54 |
|
|
|
| 6 |
B1u |
194 |
194 |
58.35 |
|
|
|
| 7 |
B2g |
494 |
494 |
12.12 |
|
|
|
| 8 |
B2u |
794 |
794 |
13.08 |
|
|
|
| 9 |
B2u |
122 |
122 |
68.82 |
|
|
|
| 10 |
B3g |
922 |
922 |
12.28 |
|
|
|
| 11 |
B3g |
217 |
217 |
70.86 |
|
|
|
| 12 |
B3u |
257 |
257 |
12.76 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2876.5 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2876.5 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.