Vibrational Frequencies calculated at CCSD(T)/TZVP
| 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 |
3415 |
3287 |
|
|
|
|
| 2 |
Ag |
1999 |
1924 |
|
|
|
|
| 3 |
Ag |
1178 |
1134 |
|
|
|
|
| 4 |
Ag |
907 |
873 |
|
|
|
|
| 5 |
Ag |
372 |
358 |
|
|
|
|
| 6 |
Au |
935 |
900 |
|
|
|
|
| 7 |
Au |
233 |
224 |
|
|
|
|
| 8 |
Bg |
687 |
661 |
|
|
|
|
| 9 |
Bu |
3416 |
3288 |
|
|
|
|
| 10 |
Bu |
1697 |
1633 |
|
|
|
|
| 11 |
Bu |
1135 |
1093 |
|
|
|
|
| 12 |
Bu |
283 |
272 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8128.5 cm
-1
Scaled (by 0.9625) Zero Point Vibrational Energy (zpe) 7823.6 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.