Vibrational Frequencies calculated at CCSD(T)/6-311G*
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 |
3828 |
3685 |
|
|
|
|
2 |
A |
3250 |
3128 |
|
|
|
|
3 |
A |
3104 |
2988 |
|
|
|
|
4 |
A |
1507 |
1451 |
|
|
|
|
5 |
A |
1406 |
1354 |
|
|
|
|
6 |
A |
1213 |
1168 |
|
|
|
|
7 |
A |
1087 |
1047 |
|
|
|
|
8 |
A |
718 |
691 |
|
|
|
|
9 |
A |
476 |
458 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8294.9 cm
-1
Scaled (by 0.9626) Zero Point Vibrational Energy (zpe) 7984.6 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.