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' |
3113 |
3003 |
|
|
|
|
| 2 |
A' |
1506 |
1452 |
|
|
|
|
| 3 |
A' |
1330 |
1283 |
|
|
|
|
| 4 |
A' |
1102 |
1063 |
|
|
|
|
| 5 |
A' |
564 |
545 |
|
|
|
|
| 6 |
A' |
268 |
258 |
|
|
|
|
| 7 |
A" |
3194 |
3082 |
|
|
|
|
| 8 |
A" |
1266 |
1221 |
|
|
|
|
| 9 |
A" |
877 |
846 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6609.8 cm
-1
Scaled (by 0.9647) Zero Point Vibrational Energy (zpe) 6376.5 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.