Vibrational Frequencies calculated at CCD/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 |
3188 |
3050 |
0.00 |
|
|
|
| 2 |
Ag |
1711 |
1637 |
0.00 |
|
|
|
| 3 |
Ag |
1379 |
1320 |
0.00 |
|
|
|
| 4 |
Au |
1050 |
1004 |
0.00 |
|
|
|
| 5 |
B1u |
3167 |
3030 |
12.97 |
|
|
|
| 6 |
B1u |
1474 |
1411 |
5.39 |
|
|
|
| 7 |
B2g |
947 |
906 |
0.00 |
|
|
|
| 8 |
B2u |
3281 |
3139 |
22.96 |
|
|
|
| 9 |
B2u |
829 |
794 |
0.17 |
|
|
|
| 10 |
B3g |
3256 |
3115 |
0.00 |
|
|
|
| 11 |
B3g |
1241 |
1188 |
0.00 |
|
|
|
| 12 |
B3u |
973 |
931 |
76.21 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 11248.5 cm
-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 10761.4 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.