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 |
3922 |
3922 |
19.81 |
|
|
|
2 |
A |
1491 |
1491 |
0.22 |
|
|
|
3 |
A |
1006 |
1006 |
0.53 |
|
|
|
4 |
A |
428 |
428 |
165.40 |
|
|
|
5 |
B |
3918 |
3918 |
64.93 |
|
|
|
6 |
B |
1399 |
1399 |
103.09 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6082.1 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6082.1 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.