Vibrational Frequencies calculated at B3LYPultrafine/aug-cc-pVDZ
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 |
3162 |
3068 |
0.17 |
77.67 |
0.21 |
0.35 |
2 |
A |
1293 |
1255 |
9.23 |
3.39 |
0.52 |
0.68 |
3 |
A |
1199 |
1163 |
62.45 |
2.04 |
0.38 |
0.55 |
4 |
A |
1059 |
1028 |
188.89 |
2.15 |
0.73 |
0.84 |
5 |
A |
751 |
729 |
200.15 |
4.36 |
0.54 |
0.70 |
6 |
A |
641 |
622 |
63.68 |
14.56 |
0.10 |
0.18 |
7 |
A |
416 |
403 |
0.59 |
5.16 |
0.15 |
0.26 |
8 |
A |
305 |
296 |
0.14 |
3.02 |
0.41 |
0.58 |
9 |
A |
219 |
213 |
0.03 |
3.80 |
0.40 |
0.57 |
Unscaled Zero Point Vibrational Energy (zpe) 4522.1 cm
-1
Scaled (by 0.9704) Zero Point Vibrational Energy (zpe) 4388.2 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 B3LYPultrafine/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.198 |
|
|
|
2 |
Br |
0.279 |
|
|
|
3 |
Cl |
-0.005 |
|
|
|
4 |
F |
-0.333 |
|
|
|
5 |
H |
-0.138 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.004 |
-0.074 |
1.246 |
1.248 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-41.918 |
-0.036 |
1.111 |
y |
-0.036 |
-43.606 |
1.513 |
z |
1.111 |
1.513 |
-40.617 |
|
Traceless |
| x | y | z |
x |
0.194 |
-0.036 |
1.111 |
y |
-0.036 |
-2.339 |
1.513 |
z |
1.111 |
1.513 |
2.145 |
|
Polar |
3z2-r2 | 4.290 |
x2-y2 | 1.688 |
xy | -0.036 |
xz | 1.111 |
yz | 1.513 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
9.714 |
-0.220 |
0.055 |
y |
-0.220 |
6.899 |
0.165 |
z |
0.055 |
0.165 |
6.059 |
<r2> (average value of r
2) Å
2
<r2> |
183.216 |
(<r2>)1/2 |
13.536 |