Vibrational Frequencies calculated at HF/6-311G*
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' |
3412 |
3086 |
12.59 |
|
|
|
2 |
A' |
3395 |
3071 |
3.07 |
|
|
|
3 |
A' |
3317 |
3000 |
1.65 |
|
|
|
4 |
A' |
1820 |
1646 |
51.46 |
|
|
|
5 |
A' |
1528 |
1382 |
11.44 |
|
|
|
6 |
A' |
1422 |
1286 |
15.60 |
|
|
|
7 |
A' |
1138 |
1029 |
19.37 |
|
|
|
8 |
A' |
762 |
689 |
54.00 |
|
|
|
9 |
A' |
429 |
388 |
0.15 |
|
|
|
10 |
A" |
1081 |
978 |
41.35 |
|
|
|
11 |
A" |
1059 |
958 |
44.93 |
|
|
|
12 |
A" |
689 |
624 |
16.02 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10026.1 cm
-1
Scaled (by 0.9044) Zero Point Vibrational Energy (zpe) 9067.6 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/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.271 |
-0.009 |
|
-0.091 |
2 |
C |
-0.408 |
-0.351 |
|
-0.404 |
3 |
Cl |
-0.092 |
-0.143 |
|
-0.117 |
4 |
H |
0.276 |
0.150 |
|
0.195 |
5 |
H |
0.254 |
0.196 |
|
0.225 |
6 |
H |
0.241 |
0.157 |
|
0.191 |
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.841 |
1.692 |
0.000 |
1.889 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
0.811 |
1.738 |
0.000 |
1.918 |
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-23.582 |
-0.163 |
0.000 |
y |
-0.163 |
-23.385 |
0.000 |
z |
0.000 |
0.000 |
-27.696 |
|
Traceless |
| x | y | z |
x |
1.959 |
-0.163 |
0.000 |
y |
-0.163 |
2.254 |
0.000 |
z |
0.000 |
0.000 |
-4.213 |
|
Polar |
3z2-r2 | -8.425 |
x2-y2 | -0.197 |
xy | -0.163 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.802 |
1.541 |
0.000 |
y |
1.541 |
5.385 |
0.000 |
z |
0.000 |
0.000 |
2.222 |
<r2> (average value of r
2) Å
2
<r2> |
68.540 |
(<r2>)1/2 |
8.279 |