Vibrational Frequencies calculated at CCSD/cc-pVTZ
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' |
3148 |
2963 |
25.91 |
|
|
|
2 |
A' |
1922 |
1809 |
262.61 |
|
|
|
3 |
A' |
1410 |
1327 |
2.00 |
|
|
|
4 |
A' |
1142 |
1075 |
246.64 |
|
|
|
5 |
A' |
688 |
648 |
21.28 |
|
|
|
6 |
A" |
1063 |
1000 |
0.08 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4686.1 cm
-1
Scaled (by 0.9412) Zero Point Vibrational Energy (zpe) 4410.5 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.