Vibrational Frequencies calculated at CCSD(T)/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 |
2250 |
2166 |
0.00 |
|
|
|
2 |
A1 |
977 |
940 |
0.00 |
|
|
|
3 |
A1 |
826 |
795 |
0.00 |
|
|
|
4 |
E |
2263 |
2179 |
0.00 |
|
|
|
5 |
E |
2263 |
2179 |
0.00 |
|
|
|
6 |
E |
955 |
919 |
0.00 |
|
|
|
7 |
E |
954 |
918 |
0.00 |
|
|
|
8 |
E |
719 |
692 |
0.00 |
|
|
|
9 |
E |
719 |
692 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5963.4 cm
-1
Scaled (by 0.9625) Zero Point Vibrational Energy (zpe) 5739.8 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.