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' |
3605 |
3478 |
|
|
|
|
| 2 |
A' |
3451 |
3329 |
|
|
|
|
| 3 |
A' |
2898 |
2796 |
|
|
|
|
| 4 |
A' |
1699 |
1639 |
|
|
|
|
| 5 |
A' |
1426 |
1376 |
|
|
|
|
| 6 |
A' |
1411 |
1361 |
|
|
|
|
| 7 |
A' |
1068 |
1030 |
|
|
|
|
| 8 |
A" |
1160 |
1120 |
|
|
|
|
| 9 |
A" |
779 |
752 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8749.0 cm
-1
Scaled (by 0.9647) Zero Point Vibrational Energy (zpe) 8440.2 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.