Vibrational Frequencies calculated at CCSD/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 |
3238 |
3067 |
79.59 |
|
|
|
2 |
A1 |
1547 |
1466 |
0.69 |
|
|
|
3 |
A1 |
929 |
880 |
40.36 |
|
|
|
4 |
E |
3271 |
3098 |
6.72 |
|
|
|
4 |
E |
3271 |
3098 |
6.72 |
|
|
|
5 |
E |
1664 |
1576 |
6.56 |
|
|
|
5 |
E |
1664 |
1576 |
6.56 |
|
|
|
6 |
E |
1161 |
1100 |
20.76 |
|
|
|
6 |
E |
1161 |
1100 |
20.76 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8952.7 cm
-1
Scaled (by 0.9473) Zero Point Vibrational Energy (zpe) 8480.9 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.