Vibrational Frequencies calculated at B3PW91/6-311G*
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' |
2986 |
2875 |
38.47 |
|
|
|
2 |
A' |
1871 |
1802 |
177.36 |
|
|
|
3 |
A' |
1397 |
1345 |
12.74 |
|
|
|
4 |
A' |
1030 |
991 |
40.56 |
|
|
|
5 |
A' |
846 |
815 |
107.73 |
|
|
|
6 |
A' |
629 |
606 |
82.42 |
|
|
|
7 |
A' |
443 |
426 |
5.18 |
|
|
|
8 |
A' |
320 |
308 |
3.79 |
|
|
|
9 |
A' |
274 |
264 |
0.66 |
|
|
|
10 |
A' |
201 |
193 |
3.27 |
|
|
|
11 |
A" |
1017 |
980 |
27.61 |
|
|
|
12 |
A" |
718 |
691 |
161.80 |
|
|
|
13 |
A" |
327 |
315 |
5.15 |
|
|
|
14 |
A" |
253 |
243 |
0.87 |
|
|
|
15 |
A" |
87 |
84 |
6.01 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6200.0 cm
-1
Scaled (by 0.9627) Zero Point Vibrational Energy (zpe) 5968.7 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 B3PW91/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.471 |
|
|
|
2 |
C |
0.196 |
|
|
|
3 |
O |
-0.221 |
|
|
|
4 |
Cl |
0.109 |
|
|
|
5 |
Cl |
0.078 |
|
|
|
6 |
Cl |
0.078 |
|
|
|
7 |
H |
0.230 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.164 |
0.888 |
0.000 |
1.464 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-51.837 |
-0.406 |
0.000 |
y |
-0.406 |
-60.319 |
0.000 |
z |
0.000 |
0.000 |
-54.066 |
|
Traceless |
| x | y | z |
x |
5.356 |
-0.406 |
0.000 |
y |
-0.406 |
-7.368 |
0.000 |
z |
0.000 |
0.000 |
2.012 |
|
Polar |
3z2-r2 | 4.024 |
x2-y2 | 8.482 |
xy | -0.406 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
8.270 |
0.974 |
0.000 |
y |
0.974 |
8.096 |
0.000 |
z |
0.000 |
0.000 |
8.125 |
<r2> (average value of r
2) Å
2
<r2> |
261.673 |
(<r2>)1/2 |
16.176 |