Vibrational Frequencies calculated at CCSD/6-31G(2df,p)
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 |
3231 |
3055 |
9.17 |
|
|
|
2 |
A |
1348 |
1274 |
80.61 |
|
|
|
3 |
A |
1240 |
1172 |
141.96 |
|
|
|
4 |
A |
879 |
831 |
47.39 |
|
|
|
5 |
A |
771 |
729 |
30.93 |
|
|
|
6 |
A |
412 |
390 |
1.39 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3940.6 cm
-1
Scaled (by 0.9455) Zero Point Vibrational Energy (zpe) 3725.8 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.