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 |
A1 |
3137 |
3046 |
|
|
|
|
2 |
A1 |
2804 |
2724 |
|
|
|
|
3 |
A1 |
1465 |
1423 |
|
|
|
|
4 |
A1 |
1265 |
1229 |
|
|
|
|
5 |
B1 |
713 |
692 |
|
|
|
|
6 |
B1 |
574 |
558 |
|
|
|
|
7 |
B2 |
3217 |
3124 |
|
|
|
|
8 |
B2 |
912 |
886 |
|
|
|
|
9 |
B2 |
418 |
406 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7252.6 cm
-1
Scaled (by 0.9712) Zero Point Vibrational Energy (zpe) 7043.7 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.