Vibrational Frequencies calculated at wB97X-D/CEP-31G
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 |
3225 |
3225 |
9.66 |
111.06 |
0.23 |
0.37 |
2 |
A |
1311 |
1311 |
21.20 |
9.41 |
0.74 |
0.85 |
3 |
A |
1243 |
1243 |
84.14 |
7.21 |
0.72 |
0.84 |
4 |
A |
1038 |
1038 |
197.83 |
4.61 |
0.38 |
0.55 |
5 |
A |
756 |
756 |
225.60 |
9.76 |
0.63 |
0.77 |
6 |
A |
650 |
650 |
52.20 |
16.54 |
0.19 |
0.33 |
7 |
A |
401 |
401 |
2.12 |
9.12 |
0.35 |
0.52 |
8 |
A |
303 |
303 |
0.49 |
5.31 |
0.64 |
0.78 |
9 |
A |
221 |
221 |
0.18 |
10.21 |
0.61 |
0.76 |
Unscaled Zero Point Vibrational Energy (zpe) 4573.4 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4573.4 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 wB97X-D/CEP-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.345 |
|
|
|
2 |
Br |
0.151 |
|
|
|
3 |
Cl |
0.049 |
|
|
|
4 |
F |
-0.143 |
|
|
|
5 |
H |
0.287 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.454 |
-0.345 |
1.812 |
1.900 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-38.764 |
0.123 |
1.459 |
y |
0.123 |
-40.689 |
1.758 |
z |
1.459 |
1.758 |
-36.041 |
|
Traceless |
| x | y | z |
x |
-0.399 |
0.123 |
1.459 |
y |
0.123 |
-3.286 |
1.758 |
z |
1.459 |
1.758 |
3.685 |
|
Polar |
3z2-r2 | 7.371 |
x2-y2 | 1.925 |
xy | 0.123 |
xz | 1.459 |
yz | 1.758 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.486 |
-0.207 |
0.121 |
y |
-0.207 |
3.904 |
0.510 |
z |
0.121 |
0.510 |
2.347 |
<r2> (average value of r
2) Å
2
<r2> |
94.326 |
(<r2>)1/2 |
9.712 |