Vibrational Frequencies calculated at HF/STO-3G
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' |
4152 |
3390 |
39.74 |
|
|
|
2 |
A' |
1553 |
1268 |
19.44 |
|
|
|
3 |
A' |
953 |
778 |
40.51 |
|
|
|
4 |
A' |
216 |
176 |
28.35 |
|
|
|
5 |
A' |
158 |
129 |
8.42 |
|
|
|
6 |
A' |
98 |
80 |
4.32 |
|
|
|
7 |
A' |
65 |
53 |
0.08 |
|
|
|
8 |
A' |
33 |
27 |
0.50 |
|
|
|
9 |
A" |
201 |
164 |
48.79 |
|
|
|
10 |
A" |
137 |
112 |
1.83 |
|
|
|
11 |
A" |
18 |
15 |
0.00 |
|
|
|
12 |
A" |
228i |
186i |
104.12 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3678.1 cm
-1
Scaled (by 0.8165) Zero Point Vibrational Energy (zpe) 3003.2 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 HF/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Cl |
0.013 |
|
|
|
2 |
O |
-0.041 |
|
|
|
3 |
O |
-0.111 |
|
|
|
4 |
O |
-0.062 |
|
|
|
5 |
O |
-0.062 |
|
|
|
6 |
H |
0.263 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.839 |
-1.454 |
0.000 |
2.344 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.442 |
-2.979 |
0.000 |
y |
-2.979 |
-28.571 |
0.000 |
z |
0.000 |
0.000 |
-31.120 |
|
Traceless |
| x | y | z |
x |
1.404 |
-2.979 |
0.000 |
y |
-2.979 |
1.210 |
0.000 |
z |
0.000 |
0.000 |
-2.614 |
|
Polar |
3z2-r2 | -5.227 |
x2-y2 | 0.129 |
xy | -2.979 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.393 |
-0.455 |
0.000 |
y |
-0.455 |
2.302 |
0.000 |
z |
0.000 |
0.000 |
1.084 |
<r2> (average value of r
2) Å
2
<r2> |
169.546 |
(<r2>)1/2 |
13.021 |