Vibrational Frequencies calculated at PBEPBE/STO-3G
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' |
1287 |
1176 |
139.22 |
0.73 |
0.66 |
0.80 |
2 |
A' |
804 |
734 |
262.16 |
2.87 |
0.18 |
0.30 |
3 |
A' |
483 |
442 |
10.59 |
9.46 |
0.01 |
0.02 |
4 |
A' |
329 |
301 |
0.57 |
3.59 |
0.73 |
0.84 |
5 |
A' |
277 |
253 |
1.54 |
6.52 |
0.32 |
0.49 |
6 |
A' |
192 |
176 |
1.11 |
3.86 |
0.73 |
0.84 |
7 |
A" |
772 |
705 |
239.24 |
3.20 |
0.75 |
0.86 |
8 |
A" |
358 |
327 |
0.54 |
4.50 |
0.75 |
0.86 |
9 |
A" |
184 |
168 |
0.13 |
3.97 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 2343.4 cm
-1
Scaled (by 0.9136) Zero Point Vibrational Energy (zpe) 2141.0 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 PBEPBE/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.110 |
|
|
|
2 |
Br |
0.098 |
|
|
|
3 |
F |
0.032 |
|
|
|
4 |
Cl |
-0.120 |
|
|
|
5 |
Cl |
-0.120 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.860 |
1.834 |
0.000 |
2.026 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-49.101 |
1.549 |
0.000 |
y |
1.549 |
-49.000 |
0.000 |
z |
0.000 |
0.000 |
-51.840 |
|
Traceless |
| x | y | z |
x |
1.319 |
1.549 |
0.000 |
y |
1.549 |
1.471 |
0.000 |
z |
0.000 |
0.000 |
-2.789 |
|
Polar |
3z2-r2 | -5.579 |
x2-y2 | -0.101 |
xy | 1.549 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.570 |
-1.011 |
0.000 |
y |
-1.011 |
2.375 |
0.000 |
z |
0.000 |
0.000 |
4.164 |
<r2> (average value of r
2) Å
2
<r2> |
281.132 |
(<r2>)1/2 |
16.767 |