Vibrational Frequencies calculated at CCSD/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' |
3246 |
3027 |
2.71 |
|
|
|
| 2 |
A' |
1362 |
1270 |
23.64 |
|
|
|
| 3 |
A' |
1149 |
1072 |
158.05 |
|
|
|
| 4 |
A' |
629 |
587 |
22.17 |
|
|
|
| 5 |
A' |
357 |
333 |
0.45 |
|
|
|
| 6 |
A' |
179 |
167 |
0.02 |
|
|
|
| 7 |
A" |
1236 |
1153 |
94.95 |
|
|
|
| 8 |
A" |
722 |
673 |
162.50 |
|
|
|
| 9 |
A" |
299 |
279 |
0.08 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4589.7 cm
-1
Scaled (by 0.9326) Zero Point Vibrational Energy (zpe) 4280.3 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.