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 |
3089 |
2949 |
2.13 |
|
|
|
2 |
A1 |
1422 |
1358 |
13.95 |
|
|
|
3 |
A1 |
1103 |
1053 |
19.68 |
|
|
|
4 |
A1 |
537 |
513 |
11.43 |
|
|
|
5 |
A1 |
355 |
339 |
1.44 |
|
|
|
6 |
A2 |
319 |
305 |
0.00 |
|
|
|
7 |
E |
3189 |
3045 |
1.76 |
|
|
|
7 |
E |
3189 |
3045 |
1.77 |
|
|
|
8 |
E |
1481 |
1414 |
4.49 |
|
|
|
8 |
E |
1481 |
1414 |
4.49 |
|
|
|
9 |
E |
1109 |
1059 |
64.78 |
|
|
|
9 |
E |
1109 |
1059 |
64.81 |
|
|
|
10 |
E |
722 |
689 |
132.78 |
|
|
|
10 |
E |
722 |
689 |
132.85 |
|
|
|
11 |
E |
352 |
336 |
1.53 |
|
|
|
11 |
E |
352 |
336 |
1.53 |
|
|
|
12 |
E |
245 |
234 |
0.26 |
|
|
|
12 |
E |
245 |
234 |
0.26 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10509.9 cm
-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 10034.9 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 |
-0.601 |
|
|
|
2 |
C |
-0.120 |
|
|
|
3 |
H |
0.211 |
|
|
|
4 |
H |
0.211 |
|
|
|
5 |
H |
0.211 |
|
|
|
6 |
Cl |
0.030 |
|
|
|
7 |
Cl |
0.030 |
|
|
|
8 |
Cl |
0.030 |
|
|
|
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 |
1.996 |
1.996 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-51.272 |
0.000 |
0.000 |
y |
0.000 |
-51.272 |
0.000 |
z |
0.000 |
0.000 |
-47.895 |
|
Traceless |
| x | y | z |
x |
-1.688 |
0.000 |
0.000 |
y |
0.000 |
-1.688 |
0.000 |
z |
0.000 |
0.000 |
3.377 |
|
Polar |
3z2-r2 | 6.754 |
x2-y2 | 0.000 |
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 |
9.390 |
0.000 |
0.000 |
y |
0.000 |
9.389 |
-0.000 |
z |
0.000 |
-0.000 |
7.855 |
<r2> (average value of r
2) Å
2
<r2> |
217.651 |
(<r2>)1/2 |
14.753 |