Vibrational Frequencies calculated at CCSD=FULL/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 |
A1 |
2340 |
2218 |
56.43 |
|
|
|
| 2 |
A1 |
986 |
934 |
154.18 |
|
|
|
| 3 |
A1 |
861 |
816 |
83.61 |
|
|
|
| 4 |
A1 |
309 |
293 |
22.05 |
|
|
|
| 5 |
A2 |
731 |
693 |
0.00 |
|
|
|
| 6 |
B1 |
2356 |
2232 |
144.26 |
|
|
|
| 7 |
B1 |
718 |
680 |
158.78 |
|
|
|
| 8 |
B2 |
975 |
924 |
372.04 |
|
|
|
| 9 |
B2 |
904 |
857 |
0.24 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5089.6 cm
-1
Scaled (by 0.9475) Zero Point Vibrational Energy (zpe) 4822.4 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.