Vibrational Frequencies calculated at CCSD(T)/CEP-121G*
| 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 |
2923 |
2757 |
|
|
|
|
| 2 |
A1 |
1740 |
1641 |
|
|
|
|
| 3 |
A1 |
1537 |
1450 |
|
|
|
|
| 4 |
B1 |
1174 |
1107 |
|
|
|
|
| 5 |
B2 |
3002 |
2831 |
|
|
|
|
| 6 |
B2 |
1262 |
1190 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5819.5 cm
-1
Scaled (by 0.9431) Zero Point Vibrational Energy (zpe) 5488.3 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.