Vibrational Frequencies calculated at CCSD/6-31+G**
| 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 |
1646 |
1537 |
12.01 |
|
|
|
| 2 |
Ag |
274 |
256 |
78.34 |
|
|
|
| 3 |
Ag |
150 |
140 |
78.90 |
|
|
|
| 4 |
Au |
74 |
69 |
78.92 |
|
|
|
| 5 |
B1u |
652 |
609 |
13.50 |
|
|
|
| 6 |
B1u |
198 |
185 |
59.05 |
|
|
|
| 7 |
B2g |
998 |
932 |
12.12 |
|
|
|
| 8 |
B2u |
783 |
731 |
13.09 |
|
|
|
| 9 |
B2u |
122 |
114 |
68.40 |
|
|
|
| 10 |
B3g |
934 |
872 |
12.24 |
|
|
|
| 11 |
B3g |
223 |
208 |
72.16 |
|
|
|
| 12 |
B3u |
342 |
319 |
12.76 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3197.7 cm
-1
Scaled (by 0.9338) Zero Point Vibrational Energy (zpe) 2986.1 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.