Vibrational Frequencies calculated at HSEh1PBE/6-31+G**
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
3146 |
3004 |
6.90 |
96.03 |
0.08 |
0.15 |
2 |
A1 |
1467 |
1401 |
0.08 |
10.06 |
0.74 |
0.85 |
3 |
A1 |
729 |
696 |
13.56 |
14.76 |
0.08 |
0.15 |
4 |
A1 |
290 |
277 |
0.59 |
5.69 |
0.55 |
0.71 |
5 |
A2 |
1196 |
1142 |
0.00 |
9.59 |
0.75 |
0.86 |
6 |
B1 |
3229 |
3083 |
0.06 |
61.69 |
0.75 |
0.86 |
7 |
B1 |
913 |
872 |
1.93 |
2.01 |
0.75 |
0.86 |
8 |
B2 |
1316 |
1256 |
52.23 |
4.93 |
0.75 |
0.86 |
9 |
B2 |
769 |
735 |
161.00 |
4.55 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6528.5 cm
-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 6233.4 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/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.577 |
|
|
|
2 |
H |
0.252 |
|
|
|
3 |
H |
0.252 |
|
|
|
4 |
Cl |
0.037 |
|
|
|
5 |
Cl |
0.037 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
1.867 |
1.867 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-31.521 |
0.000 |
0.000 |
y |
0.000 |
-34.362 |
0.000 |
z |
0.000 |
0.000 |
-29.880 |
|
Traceless |
| x | y | z |
x |
0.600 |
0.000 |
0.000 |
y |
0.000 |
-3.661 |
0.000 |
z |
0.000 |
0.000 |
3.061 |
|
Polar |
3z2-r2 | 6.122 |
x2-y2 | 2.841 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.855 |
0.000 |
0.000 |
y |
0.000 |
6.883 |
0.000 |
z |
0.000 |
0.000 |
4.509 |
<r2> (average value of r
2) Å
2
<r2> |
104.913 |
(<r2>)1/2 |
10.243 |