Vibrational Frequencies calculated at CID/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 |
3937 |
3937 |
84.57 |
|
|
|
2 |
A |
2745 |
2745 |
9.25 |
|
|
|
3 |
A |
1243 |
1243 |
45.70 |
|
|
|
4 |
A |
1035 |
1035 |
3.07 |
|
|
|
5 |
A |
797 |
797 |
53.97 |
|
|
|
6 |
A |
461 |
461 |
79.63 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5108.8 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5108.8 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.