Vibrational Frequencies calculated at CCSD=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 |
820 |
820 |
12.07 |
|
|
|
2 |
A |
642 |
642 |
7.76 |
|
|
|
3 |
A |
342 |
342 |
0.00 |
|
|
|
4 |
A |
120 |
120 |
0.31 |
|
|
|
5 |
B |
682 |
682 |
16.30 |
|
|
|
6 |
B |
449 |
449 |
1.92 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1527.6 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1527.6 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.