Vibrational Frequencies calculated at HF/6-31G**
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' |
3423 |
3090 |
13.71 |
|
|
|
2 |
A' |
1842 |
1662 |
8.80 |
|
|
|
3 |
A' |
1410 |
1273 |
13.15 |
|
|
|
4 |
A' |
1044 |
942 |
98.51 |
|
|
|
5 |
A' |
916 |
827 |
113.64 |
|
|
|
6 |
A' |
686 |
619 |
15.35 |
|
|
|
7 |
A' |
421 |
380 |
0.02 |
|
|
|
8 |
A' |
302 |
273 |
0.47 |
|
|
|
9 |
A' |
189 |
171 |
1.19 |
|
|
|
10 |
A" |
958 |
864 |
27.75 |
|
|
|
11 |
A" |
536 |
484 |
4.22 |
|
|
|
12 |
A" |
230 |
208 |
1.40 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5977.7 cm
-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 5395.5 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/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.192 |
-0.052 |
|
|
2 |
C |
-0.202 |
0.091 |
|
|
3 |
H |
0.218 |
0.160 |
|
|
4 |
Cl |
0.032 |
-0.080 |
|
|
5 |
Cl |
0.060 |
-0.077 |
|
|
6 |
Cl |
0.084 |
-0.042 |
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.103 |
0.291 |
0.000 |
1.141 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-46.628 |
-0.983 |
0.000 |
y |
-0.983 |
-50.724 |
0.000 |
z |
0.000 |
0.000 |
-50.431 |
|
Traceless |
| x | y | z |
x |
3.950 |
-0.983 |
0.000 |
y |
-0.983 |
-2.194 |
0.000 |
z |
0.000 |
0.000 |
-1.755 |
|
Polar |
3z2-r2 | -3.511 |
x2-y2 | 4.096 |
xy | -0.983 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.817 |
0.941 |
0.000 |
y |
0.941 |
10.149 |
0.000 |
z |
0.000 |
0.000 |
3.382 |
<r2> (average value of r
2) Å
2
<r2> |
257.402 |
(<r2>)1/2 |
16.044 |