Vibrational Frequencies calculated at B97D3/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' |
3687 |
3687 |
61.75 |
57.07 |
0.22 |
0.36 |
2 |
A' |
1244 |
1244 |
43.70 |
3.01 |
0.45 |
0.62 |
3 |
A' |
704 |
704 |
6.76 |
13.81 |
0.21 |
0.35 |
Unscaled Zero Point Vibrational Energy (zpe) 2817.7 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2817.7 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 B97D3/cc-pVQZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.333 |
|
|
|
2 |
H |
0.268 |
|
|
|
3 |
Cl |
0.065 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.483 |
0.357 |
0.000 |
1.526 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-16.926 |
-2.446 |
0.000 |
y |
-2.446 |
-16.417 |
0.000 |
z |
0.000 |
0.000 |
-19.097 |
|
Traceless |
| x | y | z |
x |
0.831 |
-2.446 |
0.000 |
y |
-2.446 |
1.595 |
0.000 |
z |
0.000 |
0.000 |
-2.425 |
|
Polar |
3z2-r2 | -4.851 |
x2-y2 | -0.509 |
xy | -2.446 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.532 |
-0.171 |
0.000 |
y |
-0.171 |
3.946 |
0.000 |
z |
0.000 |
0.000 |
2.252 |
<r2> (average value of r
2) Å
2
<r2> |
29.602 |
(<r2>)1/2 |
5.441 |