Vibrational Frequencies calculated at CCSD(T)=FULL/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 |
3189 |
3072 |
|
|
|
|
2 |
A1 |
1591 |
1533 |
|
|
|
|
3 |
A1 |
1348 |
1298 |
|
|
|
|
4 |
A2 |
1250 |
1204 |
|
|
|
|
5 |
B2 |
3089 |
2976 |
|
|
|
|
6 |
B2 |
1562 |
1504 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6014.5 cm
-1
Scaled (by 0.9632) Zero Point Vibrational Energy (zpe) 5793.1 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.