Vibrational Frequencies calculated at HSEh1PBE/3-21G*
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' |
3035 |
2914 |
23.97 |
|
|
|
2 |
A' |
1788 |
1717 |
93.02 |
|
|
|
3 |
A' |
1413 |
1356 |
7.11 |
|
|
|
4 |
A' |
998 |
958 |
34.89 |
|
|
|
5 |
A' |
840 |
806 |
89.22 |
|
|
|
6 |
A' |
634 |
609 |
76.67 |
|
|
|
7 |
A' |
442 |
424 |
4.21 |
|
|
|
8 |
A' |
322 |
309 |
3.61 |
|
|
|
9 |
A' |
269 |
258 |
2.06 |
|
|
|
10 |
A' |
206 |
198 |
3.25 |
|
|
|
11 |
A" |
1047 |
1005 |
29.73 |
|
|
|
12 |
A" |
705 |
676 |
138.63 |
|
|
|
13 |
A" |
337 |
323 |
3.87 |
|
|
|
14 |
A" |
248 |
239 |
1.20 |
|
|
|
15 |
A" |
94 |
91 |
6.24 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6189.5 cm
-1
Scaled (by 0.9599) Zero Point Vibrational Energy (zpe) 5941.3 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 HSEh1PBE/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.552 |
|
|
|
2 |
C |
0.312 |
|
|
|
3 |
O |
-0.362 |
|
|
|
4 |
Cl |
0.140 |
|
|
|
5 |
Cl |
0.106 |
|
|
|
6 |
Cl |
0.106 |
|
|
|
7 |
H |
0.249 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.260 |
0.745 |
0.000 |
1.464 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-51.804 |
-0.580 |
0.000 |
y |
-0.580 |
-60.048 |
0.000 |
z |
0.000 |
0.000 |
-54.104 |
|
Traceless |
| x | y | z |
x |
5.272 |
-0.580 |
0.000 |
y |
-0.580 |
-7.095 |
0.000 |
z |
0.000 |
0.000 |
1.822 |
|
Polar |
3z2-r2 | 3.645 |
x2-y2 | 8.245 |
xy | -0.580 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.465 |
1.020 |
0.000 |
y |
1.020 |
7.383 |
0.000 |
z |
0.000 |
0.000 |
7.318 |
<r2> (average value of r
2) Å
2
<r2> |
262.938 |
(<r2>)1/2 |
16.215 |