Vibrational Frequencies calculated at CCSD(T)/aug-cc-pV(T+d)Z
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 |
3156 |
3156 |
|
|
|
|
2 |
A1 |
1789 |
1789 |
|
|
|
|
3 |
A1 |
1389 |
1389 |
|
|
|
|
4 |
A1 |
839 |
839 |
|
|
|
|
5 |
B1 |
704 |
704 |
|
|
|
|
6 |
B1 |
405 |
405 |
|
|
|
|
7 |
B2 |
3246 |
3246 |
|
|
|
|
8 |
B2 |
941 |
941 |
|
|
|
|
9 |
B2 |
350 |
350 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6409.0 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6409.0 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.