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 |
A |
3190 |
3046 |
0.61 |
77.89 |
0.25 |
0.40 |
2 |
A |
1326 |
1266 |
14.83 |
4.55 |
0.73 |
0.84 |
3 |
A |
1247 |
1191 |
74.59 |
3.99 |
0.53 |
0.69 |
4 |
A |
1106 |
1056 |
207.80 |
1.33 |
0.74 |
0.85 |
5 |
A |
793 |
757 |
218.31 |
4.00 |
0.66 |
0.79 |
6 |
A |
666 |
636 |
62.92 |
12.96 |
0.09 |
0.17 |
7 |
A |
431 |
411 |
0.97 |
4.08 |
0.24 |
0.39 |
8 |
A |
318 |
303 |
0.04 |
2.97 |
0.49 |
0.66 |
9 |
A |
228 |
217 |
0.02 |
4.20 |
0.51 |
0.67 |
Unscaled Zero Point Vibrational Energy (zpe) 4651.6 cm
-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 4441.3 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 |
-0.112 |
|
|
|
2 |
Br |
-0.038 |
|
|
|
3 |
Cl |
0.090 |
|
|
|
4 |
F |
-0.172 |
|
|
|
5 |
H |
0.233 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.048 |
-0.133 |
1.326 |
1.333 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-41.642 |
-0.001 |
1.213 |
y |
-0.001 |
-43.619 |
1.499 |
z |
1.213 |
1.499 |
-40.438 |
|
Traceless |
| x | y | z |
x |
0.386 |
-0.001 |
1.213 |
y |
-0.001 |
-2.579 |
1.499 |
z |
1.213 |
1.499 |
2.193 |
|
Polar |
3z2-r2 | 4.386 |
x2-y2 | 1.977 |
xy | -0.001 |
xz | 1.213 |
yz | 1.499 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
8.476 |
-0.236 |
0.044 |
y |
-0.236 |
5.857 |
0.210 |
z |
0.044 |
0.210 |
5.053 |
<r2> (average value of r
2) Å
2
<r2> |
179.655 |
(<r2>)1/2 |
13.404 |