Vibrational Frequencies calculated at CCSD(T)=FULL/aug-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 |
A |
3622 |
3470 |
|
|
|
|
2 |
A |
1267 |
1214 |
|
|
|
|
3 |
A |
929 |
890 |
|
|
|
|
4 |
A |
742 |
710 |
|
|
|
|
5 |
A |
534 |
512 |
|
|
|
|
6 |
B |
3623 |
3471 |
|
|
|
|
7 |
B |
2204 |
2111 |
|
|
|
|
8 |
B |
923 |
884 |
|
|
|
|
9 |
B |
538 |
515 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7190.4 cm
-1
Scaled (by 0.958) Zero Point Vibrational Energy (zpe) 6888.4 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.