Vibrational Frequencies calculated at CCSD(T)/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' |
3706 |
3565 |
|
|
|
|
| 2 |
A' |
3571 |
3436 |
|
|
|
|
| 3 |
A' |
3129 |
3010 |
|
|
|
|
| 4 |
A' |
1673 |
1610 |
|
|
|
|
| 5 |
A' |
1496 |
1440 |
|
|
|
|
| 6 |
A' |
1338 |
1287 |
|
|
|
|
| 7 |
A' |
1163 |
1119 |
|
|
|
|
| 8 |
A' |
894 |
860 |
|
|
|
|
| 9 |
A' |
439 |
422 |
|
|
|
|
| 10 |
A" |
961 |
925 |
|
|
|
|
| 11 |
A" |
619 |
595 |
|
|
|
|
| 12 |
A" |
236 |
227 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9611.8 cm
-1
Scaled (by 0.9621) Zero Point Vibrational Energy (zpe) 9247.5 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.