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' |
3429 |
3101 |
12.78 |
|
|
|
2 |
A' |
3401 |
3076 |
3.43 |
|
|
|
3 |
A' |
1893 |
1712 |
81.07 |
|
|
|
4 |
A' |
1489 |
1347 |
36.07 |
|
|
|
5 |
A' |
1375 |
1243 |
44.97 |
|
|
|
6 |
A' |
1174 |
1062 |
130.87 |
|
|
|
7 |
A' |
872 |
789 |
19.44 |
|
|
|
8 |
A' |
706 |
639 |
33.76 |
|
|
|
9 |
A' |
216 |
195 |
1.96 |
|
|
|
10 |
A" |
1039 |
940 |
0.08 |
|
|
|
11 |
A" |
852 |
771 |
48.89 |
|
|
|
12 |
A" |
503 |
455 |
13.38 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8474.2 cm
-1
Scaled (by 0.9044) Zero Point Vibrational Energy (zpe) 7664.1 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 |
-0.386 |
|
|
|
2 |
C |
0.181 |
|
|
|
3 |
Cl |
-0.051 |
|
|
|
4 |
F |
-0.267 |
|
|
|
5 |
H |
0.281 |
|
|
|
6 |
H |
0.242 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.211 |
2.368 |
0.000 |
2.660 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.698 |
2.689 |
0.000 |
y |
2.689 |
-27.570 |
0.000 |
z |
0.000 |
0.000 |
-30.958 |
|
Traceless |
| x | y | z |
x |
0.566 |
2.689 |
0.000 |
y |
2.689 |
2.258 |
0.000 |
z |
0.000 |
0.000 |
-2.824 |
|
Polar |
3z2-r2 | -5.648 |
x2-y2 | -1.128 |
xy | 2.689 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.741 |
0.452 |
0.000 |
y |
0.452 |
4.066 |
0.000 |
z |
0.000 |
0.000 |
2.276 |
<r2> (average value of r
2) Å
2
<r2> |
103.400 |
(<r2>)1/2 |
10.169 |