Vibrational Frequencies calculated at CCD/cc-pVTZ
| 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 |
1635 |
1526 |
12.02 |
|
|
|
| 2 |
Ag |
279 |
260 |
78.27 |
|
|
|
| 3 |
Ag |
150 |
140 |
78.89 |
|
|
|
| 4 |
Au |
59 |
55 |
78.92 |
|
|
|
| 5 |
B1u |
664 |
620 |
13.56 |
|
|
|
| 6 |
B1u |
195 |
182 |
57.92 |
|
|
|
| 7 |
B2g |
517 |
483 |
12.12 |
|
|
|
| 8 |
B2u |
813 |
759 |
13.07 |
|
|
|
| 9 |
B2u |
121 |
113 |
68.91 |
|
|
|
| 10 |
B3g |
937 |
875 |
12.29 |
|
|
|
| 11 |
B3g |
220 |
206 |
70.38 |
|
|
|
| 12 |
B3u |
259 |
242 |
12.76 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2924.0 cm
-1
Scaled (by 0.9337) Zero Point Vibrational Energy (zpe) 2730.1 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.