Vibrational Frequencies calculated at CCSD(T)=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' |
3573 |
3468 |
|
|
|
|
| 2 |
A' |
3411 |
3311 |
|
|
|
|
| 3 |
A' |
2893 |
2808 |
|
|
|
|
| 4 |
A' |
1734 |
1683 |
|
|
|
|
| 5 |
A' |
1442 |
1399 |
|
|
|
|
| 6 |
A' |
1423 |
1381 |
|
|
|
|
| 7 |
A' |
1078 |
1046 |
|
|
|
|
| 8 |
A" |
1160 |
1126 |
|
|
|
|
| 9 |
A" |
796 |
773 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8753.3 cm
-1
Scaled (by 0.9707) Zero Point Vibrational Energy (zpe) 8496.8 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.