Vibrational Frequencies calculated at B2PLYP/6-31G
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 |
3249 |
3249 |
2.48 |
88.75 |
0.26 |
0.41 |
2 |
A |
1317 |
1317 |
16.83 |
9.14 |
0.75 |
0.86 |
3 |
A |
1236 |
1236 |
75.22 |
7.95 |
0.74 |
0.85 |
4 |
A |
1047 |
1047 |
158.61 |
2.12 |
0.64 |
0.78 |
5 |
A |
701 |
701 |
212.98 |
8.99 |
0.49 |
0.66 |
6 |
A |
618 |
618 |
54.94 |
12.68 |
0.20 |
0.33 |
7 |
A |
383 |
383 |
2.33 |
7.74 |
0.33 |
0.49 |
8 |
A |
293 |
293 |
0.25 |
4.98 |
0.64 |
0.78 |
9 |
A |
213 |
213 |
0.24 |
8.55 |
0.58 |
0.73 |
Unscaled Zero Point Vibrational Energy (zpe) 4528.3 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4528.3 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 B2PLYP/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.180 |
|
|
|
2 |
Br |
0.130 |
|
|
|
3 |
Cl |
0.072 |
|
|
|
4 |
F |
-0.277 |
|
|
|
5 |
H |
0.255 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.433 |
-0.157 |
1.714 |
1.775 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-43.088 |
0.229 |
1.346 |
y |
0.229 |
-44.312 |
1.552 |
z |
1.346 |
1.552 |
-40.261 |
|
Traceless |
| x | y | z |
x |
-0.802 |
0.229 |
1.346 |
y |
0.229 |
-2.638 |
1.552 |
z |
1.346 |
1.552 |
3.439 |
|
Polar |
3z2-r2 | 6.879 |
x2-y2 | 1.224 |
xy | 0.229 |
xz | 1.346 |
yz | 1.552 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.409 |
-0.239 |
0.129 |
y |
-0.239 |
3.998 |
0.396 |
z |
0.129 |
0.396 |
2.692 |
<r2> (average value of r
2) Å
2
<r2> |
190.013 |
(<r2>)1/2 |
13.785 |