Vibrational Frequencies calculated at PBEPBE/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 |
3194 |
2918 |
3.73 |
46.30 |
0.39 |
0.56 |
2 |
A |
1344 |
1227 |
62.51 |
4.57 |
0.65 |
0.79 |
3 |
A |
1235 |
1129 |
66.67 |
3.36 |
0.71 |
0.83 |
4 |
A |
1200 |
1097 |
68.41 |
7.25 |
0.75 |
0.86 |
5 |
A |
726 |
663 |
172.38 |
7.18 |
0.37 |
0.54 |
6 |
A |
597 |
545 |
42.57 |
9.48 |
0.25 |
0.40 |
7 |
A |
394 |
360 |
4.92 |
5.09 |
0.29 |
0.45 |
8 |
A |
282 |
257 |
2.04 |
4.09 |
0.61 |
0.76 |
9 |
A |
181 |
166 |
0.95 |
6.40 |
0.55 |
0.71 |
Unscaled Zero Point Vibrational Energy (zpe) 4576.1 cm
-1
Scaled (by 0.9136) Zero Point Vibrational Energy (zpe) 4180.7 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 PBEPBE/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.005 |
|
|
|
2 |
H |
0.126 |
|
|
|
3 |
F |
0.008 |
|
|
|
4 |
Cl |
-0.163 |
|
|
|
5 |
I |
0.033 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.320 |
1.741 |
1.067 |
2.067 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-51.000 |
2.765 |
1.293 |
y |
2.765 |
-47.779 |
0.668 |
z |
1.293 |
0.668 |
-46.648 |
|
Traceless |
| x | y | z |
x |
-3.786 |
2.765 |
1.293 |
y |
2.765 |
1.045 |
0.668 |
z |
1.293 |
0.668 |
2.742 |
|
Polar |
3z2-r2 | 5.483 |
x2-y2 | -3.220 |
xy | 2.765 |
xz | 1.293 |
yz | 0.668 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.124 |
-0.019 |
0.207 |
y |
-0.019 |
2.575 |
0.256 |
z |
0.207 |
0.256 |
1.229 |
<r2> (average value of r
2) Å
2
<r2> |
245.340 |
(<r2>)1/2 |
15.663 |