Vibrational Frequencies calculated at CCSD=FULL/6-31G*
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' |
3382 |
3212 |
0.65 |
|
|
|
2 |
A' |
1369 |
1300 |
45.71 |
|
|
|
3 |
A' |
1035 |
983 |
25.95 |
|
|
|
4 |
A' |
505 |
479 |
2.75 |
|
|
|
5 |
A" |
1492 |
1417 |
17.68 |
|
|
|
6 |
A" |
983 |
934 |
121.08 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4383.4 cm
-1
Scaled (by 0.9498) Zero Point Vibrational Energy (zpe) 4163.4 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.