Vibrational Frequencies calculated at B3LYP/cc-pVQZ
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' |
3047 |
2952 |
18.75 |
|
|
|
2 |
A' |
1850 |
1793 |
378.09 |
|
|
|
3 |
A' |
1326 |
1285 |
29.17 |
|
|
|
4 |
A' |
721 |
699 |
212.23 |
|
|
|
5 |
A' |
448 |
434 |
13.99 |
|
|
|
6 |
A" |
951 |
921 |
2.13 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4171.9 cm
-1
Scaled (by 0.9688) Zero Point Vibrational Energy (zpe) 4041.8 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.
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/cc-pVQZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.252 |
|
|
|
2 |
O |
-0.246 |
|
|
|
3 |
Cl |
-0.086 |
|
|
|
4 |
H |
0.081 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.706 |
0.711 |
0.000 |
1.848 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-25.602 |
-2.789 |
0.000 |
y |
-2.789 |
-23.347 |
0.000 |
z |
0.000 |
0.000 |
-23.406 |
|
Traceless |
| x | y | z |
x |
-2.226 |
-2.789 |
0.000 |
y |
-2.789 |
1.157 |
0.000 |
z |
0.000 |
0.000 |
1.069 |
|
Polar |
3z2-r2 | 2.138 |
x2-y2 | -2.255 |
xy | -2.789 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.397 |
0.967 |
0.000 |
y |
0.967 |
5.735 |
0.000 |
z |
0.000 |
0.000 |
2.951 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |