Vibrational Frequencies calculated at CISD/daug-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 |
2296 |
2296 |
55.61 |
|
|
|
2 |
A1 |
964 |
964 |
281.00 |
|
|
|
3 |
A1 |
536 |
536 |
75.52 |
|
|
|
4 |
E |
2308 |
2308 |
100.72 |
|
|
|
4 |
E |
2308 |
2308 |
100.72 |
|
|
|
5 |
E |
973 |
973 |
65.99 |
|
|
|
5 |
E |
973 |
973 |
65.99 |
|
|
|
6 |
E |
671 |
671 |
25.36 |
|
|
|
6 |
E |
671 |
671 |
25.36 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5849.0 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5849.0 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.