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' |
3810 |
3667 |
|
|
|
|
| 2 |
A' |
3142 |
3024 |
|
|
|
|
| 3 |
A' |
1793 |
1726 |
|
|
|
|
| 4 |
A' |
1389 |
1337 |
|
|
|
|
| 5 |
A' |
1046 |
1007 |
|
|
|
|
| 6 |
A' |
930 |
895 |
|
|
|
|
| 7 |
A' |
624 |
601 |
|
|
|
|
| 8 |
A' |
334 |
321 |
|
|
|
|
| 9 |
A" |
3223 |
3103 |
|
|
|
|
| 10 |
A" |
815 |
785 |
|
|
|
|
| 11 |
A" |
648 |
624 |
|
|
|
|
| 12 |
A" |
329 |
317 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9041.1 cm
-1
Scaled (by 0.9626) Zero Point Vibrational Energy (zpe) 8703.0 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.