Vibrational Frequencies calculated at PBEPBEultrafine/aug-cc-pVTZ
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 |
3071 |
3036 |
0.35 |
80.36 |
0.20 |
0.34 |
2 |
A |
1264 |
1250 |
8.02 |
3.70 |
0.51 |
0.67 |
3 |
A |
1162 |
1149 |
53.85 |
2.02 |
0.32 |
0.48 |
4 |
A |
1037 |
1025 |
187.03 |
1.62 |
0.74 |
0.85 |
5 |
A |
725 |
717 |
198.01 |
2.90 |
0.43 |
0.60 |
6 |
A |
627 |
620 |
71.80 |
13.39 |
0.08 |
0.14 |
7 |
A |
409 |
404 |
0.56 |
5.44 |
0.14 |
0.24 |
8 |
A |
298 |
294 |
0.50 |
2.99 |
0.38 |
0.55 |
9 |
A |
211 |
209 |
0.06 |
3.79 |
0.37 |
0.54 |
Unscaled Zero Point Vibrational Energy (zpe) 4401.6 cm
-1
Scaled (by 0.9888) Zero Point Vibrational Energy (zpe) 4352.3 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 PBEPBEultrafine/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.146 |
|
|
|
2 |
Br |
0.024 |
|
|
|
3 |
Cl |
-0.109 |
|
|
|
4 |
F |
-0.295 |
|
|
|
5 |
H |
0.234 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.059 |
-0.014 |
1.156 |
1.158 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-41.767 |
0.019 |
1.042 |
y |
0.019 |
-43.237 |
1.393 |
z |
1.042 |
1.393 |
-40.570 |
|
Traceless |
| x | y | z |
x |
0.137 |
0.019 |
1.042 |
y |
0.019 |
-2.069 |
1.393 |
z |
1.042 |
1.393 |
1.932 |
|
Polar |
3z2-r2 | 3.863 |
x2-y2 | 1.471 |
xy | 0.019 |
xz | 1.042 |
yz | 1.393 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
10.236 |
-0.248 |
0.035 |
y |
-0.248 |
7.406 |
0.152 |
z |
0.035 |
0.152 |
6.524 |
<r2> (average value of r
2) Å
2
<r2> |
182.787 |
(<r2>)1/2 |
13.520 |