Vibrational Frequencies calculated at CCSD(T)/cc-pVQZ
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 |
3086 |
2992 |
|
|
|
|
2 |
A1 |
1494 |
1449 |
|
|
|
|
3 |
A1 |
1072 |
1040 |
|
|
|
|
4 |
B1 |
1005 |
974 |
|
|
|
|
5 |
B2 |
3178 |
3082 |
|
|
|
|
6 |
B2 |
1001 |
971 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5417.8 cm
-1
Scaled (by 0.9697) Zero Point Vibrational Energy (zpe) 5253.6 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.