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 |
A |
3911 |
3911 |
18.89 |
|
|
|
2 |
A |
1484 |
1484 |
0.23 |
|
|
|
3 |
A |
990 |
990 |
0.54 |
|
|
|
4 |
A |
426 |
426 |
164.18 |
|
|
|
5 |
B |
3906 |
3906 |
62.90 |
|
|
|
6 |
B |
1390 |
1390 |
99.50 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6053.8 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6053.8 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.