Vibrational Frequencies calculated at CCSD(T)/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' |
3874 |
3674 |
|
|
|
|
| 2 |
A' |
3479 |
3300 |
|
|
|
|
| 3 |
A' |
1694 |
1607 |
|
|
|
|
| 4 |
A' |
1430 |
1357 |
|
|
|
|
| 5 |
A' |
1191 |
1129 |
|
|
|
|
| 6 |
A' |
922 |
875 |
|
|
|
|
| 7 |
A" |
3575 |
3390 |
|
|
|
|
| 8 |
A" |
1335 |
1266 |
|
|
|
|
| 9 |
A" |
396 |
375 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8947.7 cm
-1
Scaled (by 0.9485) Zero Point Vibrational Energy (zpe) 8486.9 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.