Vibrational Frequencies calculated at CCSD/6-31G(2df,p)
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' |
3807 |
3600 |
99.28 |
|
|
|
2 |
A' |
1842 |
1741 |
382.45 |
|
|
|
3 |
A' |
1431 |
1353 |
280.82 |
|
|
|
4 |
A' |
1390 |
1315 |
84.40 |
|
|
|
5 |
A' |
987 |
933 |
126.27 |
|
|
|
6 |
A' |
703 |
665 |
0.48 |
|
|
|
7 |
A' |
613 |
579 |
10.63 |
|
|
|
8 |
A" |
818 |
773 |
13.59 |
|
|
|
9 |
A" |
514 |
486 |
117.67 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6052.1 cm
-1
Scaled (by 0.9455) Zero Point Vibrational Energy (zpe) 5722.3 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.