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 |
3265 |
3118 |
0.82 |
|
|
|
2 |
A1 |
1684 |
1608 |
43.14 |
|
|
|
3 |
A1 |
1227 |
1171 |
0.10 |
|
|
|
4 |
A1 |
738 |
705 |
22.39 |
|
|
|
5 |
A1 |
167 |
160 |
0.23 |
|
|
|
6 |
A2 |
911 |
870 |
0.00 |
|
|
|
7 |
A2 |
427 |
407 |
0.00 |
|
|
|
8 |
B1 |
721 |
688 |
72.22 |
|
|
|
9 |
B2 |
3245 |
3098 |
16.18 |
|
|
|
10 |
B2 |
1328 |
1268 |
26.35 |
|
|
|
11 |
B2 |
881 |
841 |
95.09 |
|
|
|
12 |
B2 |
586 |
560 |
5.04 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7590.4 cm
-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 7247.3 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/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.283 |
|
|
|
2 |
C |
-0.283 |
|
|
|
3 |
H |
0.211 |
|
|
|
4 |
H |
0.211 |
|
|
|
5 |
Cl |
0.071 |
|
|
|
6 |
Cl |
0.071 |
|
|
|
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 |
1.987 |
1.987 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-38.840 |
0.000 |
0.000 |
y |
0.000 |
-37.530 |
0.000 |
z |
0.000 |
0.000 |
-32.689 |
|
Traceless |
| x | y | z |
x |
-3.730 |
0.000 |
0.000 |
y |
0.000 |
-1.766 |
0.000 |
z |
0.000 |
0.000 |
5.496 |
|
Polar |
3z2-r2 | 10.992 |
x2-y2 | -1.309 |
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 |
4.197 |
0.000 |
0.000 |
y |
0.000 |
9.416 |
0.000 |
z |
0.000 |
0.000 |
6.801 |
<r2> (average value of r
2) Å
2
<r2> |
149.024 |
(<r2>)1/2 |
12.208 |