Vibrational Frequencies calculated at CCSD/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 |
3453 |
3250 |
0.00 |
|
|
|
| 2 |
Ag |
2183 |
2055 |
0.00 |
|
|
|
| 3 |
Ag |
1197 |
1127 |
0.00 |
|
|
|
| 4 |
Ag |
931 |
876 |
0.00 |
|
|
|
| 5 |
Ag |
277 |
261 |
0.00 |
|
|
|
| 6 |
Au |
970 |
913 |
120.87 |
|
|
|
| 7 |
Au |
249 |
234 |
0.08 |
|
|
|
| 8 |
Bg |
661 |
622 |
0.00 |
|
|
|
| 9 |
Bu |
3453 |
3250 |
13.14 |
|
|
|
| 10 |
Bu |
1745 |
1642 |
141.38 |
|
|
|
| 11 |
Bu |
1177 |
1108 |
378.18 |
|
|
|
| 12 |
Bu |
287 |
270 |
5.65 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8291.4 cm
-1
Scaled (by 0.9412) Zero Point Vibrational Energy (zpe) 7803.8 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.