Vibrational Frequencies calculated at CCD/cc-pVQZ
| 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 |
3185 |
3185 |
0.00 |
|
|
|
| 2 |
Ag |
1714 |
1714 |
0.00 |
|
|
|
| 3 |
Ag |
1392 |
1392 |
0.00 |
|
|
|
| 4 |
Au |
1070 |
1070 |
0.00 |
|
|
|
| 5 |
B1u |
3167 |
3167 |
11.90 |
|
|
|
| 6 |
B1u |
1494 |
1494 |
9.09 |
|
|
|
| 7 |
B2g |
985 |
985 |
0.00 |
|
|
|
| 8 |
B2u |
3274 |
3274 |
17.21 |
|
|
|
| 9 |
B2u |
836 |
836 |
0.01 |
|
|
|
| 10 |
B3g |
3249 |
3249 |
0.00 |
|
|
|
| 11 |
B3g |
1260 |
1260 |
0.00 |
|
|
|
| 12 |
B3u |
990 |
990 |
91.23 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 11307.3 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11307.3 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.