Vibrational Frequencies calculated at CCSD/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 |
1792 |
1726 |
541.00 |
|
|
|
2 |
A1 |
915 |
881 |
102.85 |
|
|
|
3 |
A1 |
829 |
799 |
17.97 |
|
|
|
4 |
A1 |
536 |
517 |
113.41 |
|
|
|
5 |
B1 |
817 |
787 |
17.31 |
|
|
|
6 |
B1 |
168 |
162 |
46.68 |
|
|
|
7 |
B2 |
1065 |
1026 |
580.00 |
|
|
|
8 |
B2 |
691 |
666 |
0.13 |
|
|
|
9 |
B2 |
503 |
485 |
7.58 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3658.4 cm
-1
Scaled (by 0.9634) Zero Point Vibrational Energy (zpe) 3524.5 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.