Vibrational Frequencies calculated at CCD/daug-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 |
3433 |
3433 |
0.00 |
|
|
|
| 2 |
Ag |
2118 |
2118 |
0.00 |
|
|
|
| 3 |
Ag |
1194 |
1194 |
0.00 |
|
|
|
| 4 |
Ag |
924 |
924 |
0.00 |
|
|
|
| 5 |
Ag |
311 |
311 |
0.00 |
|
|
|
| 6 |
Au |
954 |
954 |
114.81 |
|
|
|
| 7 |
Au |
242 |
242 |
0.05 |
|
|
|
| 8 |
Bg |
677 |
677 |
0.00 |
|
|
|
| 9 |
Bu |
3434 |
3434 |
17.56 |
|
|
|
| 10 |
Bu |
1735 |
1735 |
140.78 |
|
|
|
| 11 |
Bu |
1166 |
1166 |
350.06 |
|
|
|
| 12 |
Bu |
281 |
281 |
4.96 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8234.7 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8234.7 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.