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' |
3217 |
3037 |
2.07 |
|
|
|
2 |
A' |
1358 |
1283 |
22.15 |
|
|
|
3 |
A' |
1148 |
1084 |
158.32 |
|
|
|
4 |
A' |
629 |
594 |
22.74 |
|
|
|
5 |
A' |
357 |
337 |
0.44 |
|
|
|
6 |
A' |
179 |
169 |
0.02 |
|
|
|
7 |
A" |
1232 |
1164 |
90.54 |
|
|
|
8 |
A" |
720 |
680 |
162.77 |
|
|
|
9 |
A" |
299 |
282 |
0.09 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4569.3 cm
-1
Scaled (by 0.9443) Zero Point Vibrational Energy (zpe) 4314.8 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.