Vibrational Frequencies calculated at B3LYP/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 |
3261 |
2910 |
3.43 |
43.11 |
0.39 |
0.56 |
2 |
A |
1384 |
1235 |
51.52 |
5.16 |
0.74 |
0.85 |
3 |
A |
1261 |
1126 |
58.95 |
7.40 |
0.75 |
0.86 |
4 |
A |
1235 |
1102 |
73.53 |
2.89 |
0.74 |
0.85 |
5 |
A |
779 |
695 |
162.71 |
7.97 |
0.57 |
0.73 |
6 |
A |
681 |
608 |
31.42 |
9.64 |
0.12 |
0.22 |
7 |
A |
413 |
369 |
5.41 |
4.75 |
0.30 |
0.47 |
8 |
A |
318 |
283 |
0.13 |
2.80 |
0.73 |
0.84 |
9 |
A |
213 |
190 |
1.59 |
4.68 |
0.60 |
0.75 |
Unscaled Zero Point Vibrational Energy (zpe) 4772.5 cm
-1
Scaled (by 0.8924) Zero Point Vibrational Energy (zpe) 4259.0 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 B3LYP/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.034 |
|
|
|
2 |
Br |
0.039 |
|
|
|
3 |
Cl |
-0.167 |
|
|
|
4 |
F |
-0.029 |
|
|
|
5 |
H |
0.123 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.901 |
1.384 |
1.112 |
1.991 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-40.955 |
1.651 |
0.823 |
y |
1.651 |
-38.187 |
0.735 |
z |
0.823 |
0.735 |
-36.580 |
|
Traceless |
| x | y | z |
x |
-3.572 |
1.651 |
0.823 |
y |
1.651 |
0.581 |
0.735 |
z |
0.823 |
0.735 |
2.991 |
|
Polar |
3z2-r2 | 5.982 |
x2-y2 | -2.769 |
xy | 1.651 |
xz | 0.823 |
yz | 0.735 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.525 |
-0.188 |
0.081 |
y |
-0.188 |
2.275 |
0.254 |
z |
0.081 |
0.254 |
1.136 |
<r2> (average value of r
2) Å
2
<r2> |
189.209 |
(<r2>)1/2 |
13.755 |