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' |
3202 |
2925 |
1.28 |
|
|
|
2 |
A' |
1352 |
1235 |
77.44 |
|
|
|
3 |
A' |
1235 |
1128 |
49.40 |
|
|
|
4 |
A' |
710 |
649 |
41.28 |
|
|
|
5 |
A' |
436 |
399 |
7.12 |
|
|
|
6 |
A' |
239 |
218 |
2.09 |
|
|
|
7 |
A" |
1209 |
1105 |
46.09 |
|
|
|
8 |
A" |
780 |
713 |
184.50 |
|
|
|
9 |
A" |
340 |
310 |
0.17 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4751.1 cm
-1
Scaled (by 0.9136) Zero Point Vibrational Energy (zpe) 4340.6 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 |
0.096 |
|
|
|
2 |
H |
0.141 |
|
|
|
3 |
F |
0.021 |
|
|
|
4 |
Cl |
-0.129 |
|
|
|
5 |
Cl |
-0.129 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.287 |
2.241 |
0.000 |
2.260 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-32.221 |
-0.822 |
0.000 |
y |
-0.822 |
-32.016 |
0.000 |
z |
0.000 |
0.000 |
-36.612 |
|
Traceless |
| x | y | z |
x |
2.093 |
-0.822 |
0.000 |
y |
-0.822 |
2.401 |
0.000 |
z |
0.000 |
0.000 |
-4.494 |
|
Polar |
3z2-r2 | -8.987 |
x2-y2 | -0.206 |
xy | -0.822 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.137 |
0.305 |
0.000 |
y |
0.305 |
2.207 |
0.000 |
z |
0.000 |
0.000 |
4.044 |
<r2> (average value of r
2) Å
2
<r2> |
141.865 |
(<r2>)1/2 |
11.911 |