Vibrational Frequencies calculated at CCSD/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 |
3451 |
3294 |
0.00 |
|
|
|
| 2 |
Ag |
2123 |
2027 |
0.00 |
|
|
|
| 3 |
Ag |
1198 |
1143 |
0.00 |
|
|
|
| 4 |
Ag |
933 |
890 |
0.00 |
|
|
|
| 5 |
Ag |
362 |
345 |
0.00 |
|
|
|
| 6 |
Au |
965 |
921 |
125.46 |
|
|
|
| 7 |
Au |
240 |
229 |
0.00 |
|
|
|
| 8 |
Bg |
680 |
649 |
0.00 |
|
|
|
| 9 |
Bu |
3452 |
3294 |
8.30 |
|
|
|
| 10 |
Bu |
1744 |
1664 |
145.33 |
|
|
|
| 11 |
Bu |
1167 |
1114 |
378.99 |
|
|
|
| 12 |
Bu |
286 |
273 |
7.30 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8299.9 cm
-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 7921.4 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.