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' |
3332 |
3206 |
|
|
|
|
2 |
A' |
3176 |
3056 |
|
|
|
|
3 |
A' |
1493 |
1437 |
|
|
|
|
4 |
A' |
1289 |
1241 |
|
|
|
|
5 |
A' |
1245 |
1198 |
|
|
|
|
6 |
A' |
969 |
933 |
|
|
|
|
7 |
A' |
534 |
514 |
|
|
|
|
8 |
A" |
786 |
756 |
|
|
|
|
9 |
A" |
625 |
601 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6725.0 cm
-1
Scaled (by 0.9621) Zero Point Vibrational Energy (zpe) 6470.1 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.