Vibrational Frequencies calculated at B3LYP/aug-cc-pV(T+d)Z
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
964 |
964 |
14.56 |
66.10 |
0.19 |
0.32 |
2 |
A1 |
452 |
452 |
14.20 |
4.00 |
0.62 |
0.76 |
3 |
B2 |
1116 |
1116 |
116.22 |
10.69 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1266.0 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1266.0 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.
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/aug-cc-pV(T+d)Z
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Cl |
1.100 |
|
|
|
2 |
O |
-0.550 |
|
|
|
3 |
O |
-0.550 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
1.868 |
1.868 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-21.857 |
0.000 |
0.000 |
y |
0.000 |
-26.546 |
0.000 |
z |
0.000 |
0.000 |
-22.351 |
|
Traceless |
| x | y | z |
x |
2.591 |
0.000 |
0.000 |
y |
0.000 |
-4.442 |
0.000 |
z |
0.000 |
0.000 |
1.851 |
|
Polar |
3z2-r2 | 3.702 |
x2-y2 | 4.688 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.637 |
0.000 |
0.000 |
y |
0.000 |
5.846 |
0.000 |
z |
0.000 |
0.000 |
3.261 |
<r2> (average value of r
2) Å
2
<r2> |
45.189 |
(<r2>)1/2 |
6.722 |