Vibrational Frequencies calculated at HSEh1PBE/aug-cc-pVTZ
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' |
3142 |
3022 |
6.90 |
87.81 |
0.21 |
0.35 |
2 |
A' |
1294 |
1245 |
68.84 |
4.08 |
0.10 |
0.19 |
3 |
A' |
1126 |
1083 |
274.10 |
1.04 |
0.73 |
0.84 |
4 |
A' |
716 |
689 |
121.73 |
13.99 |
0.12 |
0.21 |
5 |
A' |
587 |
565 |
5.61 |
2.19 |
0.17 |
0.29 |
6 |
A' |
323 |
310 |
0.26 |
5.23 |
0.22 |
0.37 |
7 |
A" |
1365 |
1313 |
9.86 |
2.65 |
0.75 |
0.86 |
8 |
A" |
1153 |
1109 |
213.91 |
1.60 |
0.75 |
0.86 |
9 |
A" |
314 |
302 |
0.14 |
0.98 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5010.2 cm
-1
Scaled (by 0.9618) Zero Point Vibrational Energy (zpe) 4818.8 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/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.383 |
|
|
|
2 |
H |
0.250 |
|
|
|
3 |
Br |
-0.053 |
|
|
|
4 |
F |
-0.290 |
|
|
|
5 |
F |
-0.290 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.375 |
-0.028 |
0.000 |
1.376 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-32.291 |
2.149 |
0.000 |
y |
2.149 |
-34.272 |
0.000 |
z |
0.000 |
0.000 |
-36.064 |
|
Traceless |
| x | y | z |
x |
2.878 |
2.149 |
0.000 |
y |
2.149 |
-0.095 |
0.000 |
z |
0.000 |
0.000 |
-2.783 |
|
Polar |
3z2-r2 | -5.565 |
x2-y2 | 1.982 |
xy | 2.149 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.023 |
0.337 |
0.000 |
y |
0.337 |
6.942 |
0.000 |
z |
0.000 |
0.000 |
5.162 |
<r2> (average value of r
2) Å
2
<r2> |
125.589 |
(<r2>)1/2 |
11.207 |