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' |
1810 |
1709 |
330.09 |
|
|
|
2 |
A' |
1377 |
1301 |
284.05 |
|
|
|
3 |
A' |
856 |
808 |
247.06 |
|
|
|
4 |
A' |
769 |
727 |
1.35 |
|
|
|
5 |
A' |
640 |
605 |
30.92 |
|
|
|
6 |
A' |
402 |
380 |
0.28 |
|
|
|
7 |
A' |
228 |
215 |
0.24 |
|
|
|
8 |
A" |
749 |
708 |
15.59 |
|
|
|
9 |
A" |
110 |
104 |
0.26 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3471.3 cm
-1
Scaled (by 0.9443) Zero Point Vibrational Energy (zpe) 3278.0 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.