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 |
A1 |
3087 |
2997 |
|
|
|
|
| 2 |
A1 |
1591 |
1545 |
|
|
|
|
| 3 |
A1 |
1143 |
1109 |
|
|
|
|
| 4 |
A1 |
521 |
506 |
|
|
|
|
| 5 |
A2 |
1294 |
1256 |
|
|
|
|
| 6 |
B1 |
3158 |
3066 |
|
|
|
|
| 7 |
B1 |
1207 |
1171 |
|
|
|
|
| 8 |
B2 |
1508 |
1464 |
|
|
|
|
| 9 |
B2 |
1159 |
1125 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7334.1 cm
-1
Scaled (by 0.9707) Zero Point Vibrational Energy (zpe) 7119.2 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.