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' |
3203 |
3083 |
|
|
|
|
| 2 |
A' |
3077 |
2962 |
|
|
|
|
| 3 |
A' |
2243 |
2160 |
|
|
|
|
| 4 |
A' |
1657 |
1595 |
|
|
|
|
| 5 |
A' |
1490 |
1435 |
|
|
|
|
| 6 |
A' |
1233 |
1187 |
|
|
|
|
| 7 |
A' |
926 |
891 |
|
|
|
|
| 8 |
A' |
620 |
597 |
|
|
|
|
| 9 |
A' |
246 |
237 |
|
|
|
|
| 10 |
A" |
1061 |
1022 |
|
|
|
|
| 11 |
A" |
763 |
734 |
|
|
|
|
| 12 |
A" |
357 |
344 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8438.1 cm
-1
Scaled (by 0.9626) Zero Point Vibrational Energy (zpe) 8122.5 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.