Vibrational Frequencies calculated at HSEh1PBE/cc-pVDZ
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' |
3150 |
3030 |
17.96 |
93.50 |
0.24 |
0.39 |
2 |
A' |
1278 |
1230 |
93.90 |
2.96 |
0.61 |
0.75 |
3 |
A' |
1142 |
1099 |
292.09 |
1.47 |
0.47 |
0.64 |
4 |
A' |
710 |
683 |
125.24 |
11.11 |
0.29 |
0.44 |
5 |
A' |
587 |
565 |
7.08 |
2.05 |
0.38 |
0.55 |
6 |
A' |
319 |
307 |
0.75 |
4.97 |
0.35 |
0.52 |
7 |
A" |
1369 |
1317 |
35.96 |
4.23 |
0.75 |
0.86 |
8 |
A" |
1188 |
1143 |
213.04 |
2.69 |
0.75 |
0.86 |
9 |
A" |
314 |
302 |
0.43 |
2.23 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5028.9 cm
-1
Scaled (by 0.9619) Zero Point Vibrational Energy (zpe) 4837.3 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/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.307 |
|
|
|
2 |
H |
0.087 |
|
|
|
3 |
Br |
-0.085 |
|
|
|
4 |
F |
-0.154 |
|
|
|
5 |
F |
-0.154 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.386 |
-0.208 |
0.000 |
1.402 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-31.810 |
1.938 |
0.000 |
y |
1.938 |
-33.531 |
0.000 |
z |
0.000 |
0.000 |
-35.321 |
|
Traceless |
| x | y | z |
x |
2.617 |
1.938 |
0.000 |
y |
1.938 |
0.034 |
0.000 |
z |
0.000 |
0.000 |
-2.651 |
|
Polar |
3z2-r2 | -5.301 |
x2-y2 | 1.722 |
xy | 1.938 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.069 |
0.534 |
0.000 |
y |
0.534 |
5.449 |
0.000 |
z |
0.000 |
0.000 |
3.065 |
<r2> (average value of r
2) Å
2
<r2> |
125.667 |
(<r2>)1/2 |
11.210 |