Vibrational Frequencies calculated at PBE1PBE/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' |
3128 |
2998 |
6.53 |
90.74 |
0.07 |
0.13 |
2 |
A' |
1466 |
1405 |
7.14 |
7.06 |
0.70 |
0.82 |
3 |
A' |
1348 |
1292 |
11.97 |
3.00 |
0.72 |
0.83 |
4 |
A' |
1090 |
1045 |
13.99 |
2.78 |
0.18 |
0.31 |
5 |
A' |
831 |
797 |
43.50 |
22.80 |
0.46 |
0.63 |
6 |
A' |
767 |
735 |
161.63 |
0.50 |
0.06 |
0.11 |
7 |
A' |
562 |
539 |
22.69 |
8.27 |
0.11 |
0.20 |
8 |
A' |
391 |
375 |
2.17 |
9.93 |
0.18 |
0.30 |
9 |
A' |
316 |
303 |
1.12 |
4.59 |
0.75 |
0.86 |
10 |
A' |
249 |
238 |
0.01 |
3.62 |
0.72 |
0.84 |
11 |
A' |
156 |
149 |
0.73 |
0.72 |
0.68 |
0.81 |
12 |
A" |
3197 |
3064 |
0.00 |
58.47 |
0.75 |
0.86 |
13 |
A" |
1265 |
1212 |
10.45 |
3.78 |
0.75 |
0.86 |
14 |
A" |
993 |
952 |
71.89 |
1.75 |
0.75 |
0.86 |
15 |
A" |
731 |
701 |
114.68 |
5.29 |
0.75 |
0.86 |
16 |
A" |
343 |
328 |
1.61 |
3.44 |
0.75 |
0.86 |
17 |
A" |
253 |
242 |
0.51 |
2.30 |
0.75 |
0.86 |
18 |
A" |
117 |
112 |
1.11 |
1.56 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8600.5 cm
-1
Scaled (by 0.9585) Zero Point Vibrational Energy (zpe) 8243.6 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 PBE1PBE/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.392 |
|
|
|
2 |
C |
-0.481 |
|
|
|
3 |
Cl |
-0.012 |
|
|
|
4 |
Cl |
0.070 |
|
|
|
5 |
Cl |
0.090 |
|
|
|
6 |
Cl |
0.090 |
|
|
|
7 |
H |
0.318 |
|
|
|
8 |
H |
0.318 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.780 |
1.329 |
0.000 |
1.541 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-64.435 |
-2.921 |
0.000 |
y |
-2.921 |
-63.042 |
0.000 |
z |
0.000 |
0.000 |
-62.534 |
|
Traceless |
| x | y | z |
x |
-1.647 |
-2.921 |
0.000 |
y |
-2.921 |
0.442 |
0.000 |
z |
0.000 |
0.000 |
1.204 |
|
Polar |
3z2-r2 | 2.409 |
x2-y2 | -1.393 |
xy | -2.921 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
8.440 |
1.333 |
0.000 |
y |
1.333 |
10.527 |
0.000 |
z |
0.000 |
0.000 |
8.885 |
<r2> (average value of r
2) Å
2
<r2> |
341.219 |
(<r2>)1/2 |
18.472 |