Vibrational Frequencies calculated at B3LYP/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' |
3113 |
3008 |
6.23 |
90.48 |
0.07 |
0.14 |
2 |
A' |
1472 |
1423 |
5.85 |
7.36 |
0.69 |
0.82 |
3 |
A' |
1342 |
1297 |
14.50 |
3.90 |
0.68 |
0.81 |
4 |
A' |
1055 |
1019 |
13.95 |
3.77 |
0.17 |
0.29 |
5 |
A' |
790 |
763 |
37.40 |
27.99 |
0.43 |
0.61 |
6 |
A' |
717 |
693 |
172.38 |
0.41 |
0.18 |
0.30 |
7 |
A' |
540 |
522 |
25.72 |
9.09 |
0.13 |
0.23 |
8 |
A' |
375 |
363 |
2.60 |
12.28 |
0.17 |
0.28 |
9 |
A' |
307 |
297 |
1.19 |
5.60 |
0.75 |
0.86 |
10 |
A' |
242 |
234 |
0.00 |
3.96 |
0.71 |
0.83 |
11 |
A' |
153 |
148 |
0.77 |
0.82 |
0.67 |
0.80 |
12 |
A" |
3178 |
3071 |
0.03 |
60.41 |
0.75 |
0.86 |
13 |
A" |
1257 |
1215 |
10.22 |
3.63 |
0.75 |
0.86 |
14 |
A" |
982 |
949 |
62.69 |
1.90 |
0.75 |
0.86 |
15 |
A" |
689 |
666 |
128.20 |
5.99 |
0.75 |
0.86 |
16 |
A" |
337 |
325 |
2.41 |
3.83 |
0.75 |
0.86 |
17 |
A" |
246 |
238 |
0.41 |
2.59 |
0.75 |
0.86 |
18 |
A" |
113 |
109 |
1.12 |
1.70 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8453.5 cm
-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 8168.6 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 B3LYP/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.333 |
|
|
|
2 |
C |
-0.436 |
|
|
|
3 |
Cl |
-0.027 |
|
|
|
4 |
Cl |
0.051 |
|
|
|
5 |
Cl |
0.073 |
|
|
|
6 |
Cl |
0.073 |
|
|
|
7 |
H |
0.300 |
|
|
|
8 |
H |
0.300 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.789 |
1.340 |
0.000 |
1.555 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-64.953 |
-3.038 |
0.000 |
y |
-3.038 |
-63.624 |
0.000 |
z |
0.000 |
0.000 |
-63.008 |
|
Traceless |
| x | y | z |
x |
-1.637 |
-3.038 |
0.000 |
y |
-3.038 |
0.357 |
0.000 |
z |
0.000 |
0.000 |
1.280 |
|
Polar |
3z2-r2 | 2.561 |
x2-y2 | -1.330 |
xy | -3.038 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
8.650 |
1.434 |
0.000 |
y |
1.434 |
10.847 |
0.000 |
z |
0.000 |
0.000 |
9.114 |
<r2> (average value of r
2) Å
2
<r2> |
348.224 |
(<r2>)1/2 |
18.661 |