Vibrational Frequencies calculated at MP2/CEP-121G
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' |
3331 |
3251 |
4.99 |
|
|
|
2 |
A' |
1641 |
1601 |
50.61 |
|
|
|
3 |
A' |
1258 |
1228 |
88.32 |
|
|
|
4 |
A' |
875 |
854 |
13.22 |
|
|
|
5 |
A" |
3493 |
3409 |
0.20 |
|
|
|
6 |
A" |
1246 |
1216 |
0.49 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5921.7 cm
-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 5779.6 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.