Vibrational Frequencies calculated at CID/Def2TZVPP
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' |
3724 |
3724 |
33.01 |
|
|
|
2 |
A' |
3596 |
3596 |
0.99 |
|
|
|
3 |
A' |
3030 |
3030 |
95.77 |
|
|
|
4 |
A' |
1746 |
1746 |
31.72 |
|
|
|
5 |
A' |
1485 |
1485 |
22.08 |
|
|
|
6 |
A' |
1444 |
1444 |
19.20 |
|
|
|
7 |
A' |
1104 |
1104 |
18.26 |
|
|
|
8 |
A" |
1191 |
1191 |
11.05 |
|
|
|
9 |
A" |
818 |
818 |
168.55 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9068.0 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9068.0 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.