Vibrational Frequencies calculated at CCSD(T)=FULL/aug-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 |
A |
3711 |
3604 |
|
|
|
|
2 |
A |
1371 |
1331 |
|
|
|
|
3 |
A |
853 |
829 |
|
|
|
|
4 |
A |
507 |
493 |
|
|
|
|
5 |
A |
364 |
354 |
|
|
|
|
6 |
B |
3708 |
3601 |
|
|
|
|
7 |
B |
1379 |
1339 |
|
|
|
|
8 |
B |
734 |
713 |
|
|
|
|
9 |
B |
423 |
411 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6525.2 cm
-1
Scaled (by 0.9712) Zero Point Vibrational Energy (zpe) 6337.3 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.