Vibrational Frequencies calculated at PBEPBE/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 |
A1 |
3263 |
2981 |
0.57 |
39.28 |
0.15 |
0.27 |
2 |
A1 |
1520 |
1389 |
0.07 |
12.59 |
0.73 |
0.84 |
3 |
A1 |
749 |
685 |
16.40 |
11.61 |
0.12 |
0.22 |
4 |
A1 |
270 |
247 |
2.39 |
5.82 |
0.59 |
0.74 |
5 |
A2 |
1182 |
1080 |
0.00 |
11.01 |
0.75 |
0.86 |
6 |
B1 |
3399 |
3105 |
0.70 |
28.92 |
0.75 |
0.86 |
7 |
B1 |
896 |
818 |
0.02 |
2.82 |
0.75 |
0.86 |
8 |
B2 |
1307 |
1194 |
30.84 |
3.30 |
0.75 |
0.86 |
9 |
B2 |
841 |
768 |
106.73 |
4.52 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6713.3 cm
-1
Scaled (by 0.9136) Zero Point Vibrational Energy (zpe) 6133.3 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 PBEPBE/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.089 |
|
|
|
2 |
H |
0.143 |
|
|
|
3 |
H |
0.143 |
|
|
|
4 |
Cl |
-0.098 |
|
|
|
5 |
Cl |
-0.098 |
|
|
|
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 |
2.037 |
2.037 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.873 |
0.000 |
0.000 |
y |
0.000 |
-33.034 |
0.000 |
z |
0.000 |
0.000 |
-27.604 |
|
Traceless |
| x | y | z |
x |
1.447 |
0.000 |
0.000 |
y |
0.000 |
-4.796 |
0.000 |
z |
0.000 |
0.000 |
3.349 |
|
Polar |
3z2-r2 | 6.698 |
x2-y2 | 4.161 |
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 |
0.895 |
0.000 |
0.000 |
y |
0.000 |
3.841 |
0.000 |
z |
0.000 |
0.000 |
1.634 |
<r2> (average value of r
2) Å
2
<r2> |
110.036 |
(<r2>)1/2 |
10.490 |