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 |
2985 |
2827 |
84.82 |
|
|
|
2 |
A1 |
1102 |
1044 |
27.91 |
|
|
|
3 |
A1 |
606 |
574 |
22.24 |
|
|
|
4 |
E |
3059 |
2898 |
58.36 |
|
|
|
4 |
E |
3059 |
2898 |
58.36 |
|
|
|
5 |
E |
1450 |
1374 |
7.99 |
|
|
|
5 |
E |
1450 |
1374 |
7.99 |
|
|
|
6 |
E |
433 |
410 |
186.41 |
|
|
|
6 |
E |
433 |
410 |
186.41 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7288.6 cm
-1
Scaled (by 0.9473) Zero Point Vibrational Energy (zpe) 6904.5 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.