Vibrational Frequencies calculated at QCISD/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 |
3179 |
3050 |
0.00 |
|
|
|
| 2 |
Ag |
1696 |
1627 |
0.00 |
|
|
|
| 3 |
Ag |
1372 |
1317 |
0.00 |
|
|
|
| 4 |
Au |
1045 |
1003 |
0.00 |
|
|
|
| 5 |
B1u |
3159 |
3030 |
14.01 |
|
|
|
| 6 |
B1u |
1471 |
1411 |
5.43 |
|
|
|
| 7 |
B2g |
935 |
897 |
0.00 |
|
|
|
| 8 |
B2u |
3273 |
3140 |
23.93 |
|
|
|
| 9 |
B2u |
827 |
794 |
0.18 |
|
|
|
| 10 |
B3g |
3247 |
3115 |
0.00 |
|
|
|
| 11 |
B3g |
1239 |
1188 |
0.00 |
|
|
|
| 12 |
B3u |
967 |
928 |
75.12 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 11204.9 cm
-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 10750.0 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.