Vibrational Frequencies calculated at CCSD=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 |
A' |
3019 |
2868 |
29.19 |
|
|
|
| 2 |
A' |
1797 |
1706 |
188.41 |
|
|
|
| 3 |
A' |
1396 |
1326 |
8.87 |
|
|
|
| 4 |
A' |
1085 |
1030 |
81.59 |
|
|
|
| 5 |
A' |
349 |
332 |
41.73 |
|
|
|
| 6 |
A" |
1023 |
972 |
0.33 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4334.5 cm
-1
Scaled (by 0.9498) Zero Point Vibrational Energy (zpe) 4116.9 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.