Vibrational Frequencies calculated at CCSD(T)=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 |
1976 |
1889 |
|
|
|
|
2 |
A1 |
973 |
930 |
|
|
|
|
3 |
A1 |
586 |
560 |
|
|
|
|
4 |
B1 |
764 |
731 |
|
|
|
|
5 |
B2 |
1264 |
1208 |
|
|
|
|
6 |
B2 |
623 |
595 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3092.6 cm
-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 2956.6 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.