Vibrational Frequencies calculated at CCSD(T)=FULL/aug-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 |
A1 |
3082 |
2993 |
|
|
|
|
| 2 |
A1 |
1483 |
1441 |
|
|
|
|
| 3 |
A1 |
1054 |
1024 |
|
|
|
|
| 4 |
B1 |
1000 |
971 |
|
|
|
|
| 5 |
B2 |
3176 |
3085 |
|
|
|
|
| 6 |
B2 |
996 |
967 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5395.6 cm
-1
Scaled (by 0.9712) Zero Point Vibrational Energy (zpe) 5240.2 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.