Vibrational Frequencies calculated at PBEPBEultrafine/6-311+G(3df,2p)
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' |
3143 |
3143 |
7.13 |
|
|
|
2 |
A' |
3134 |
3134 |
7.88 |
|
|
|
3 |
A' |
1641 |
1641 |
23.37 |
|
|
|
4 |
A' |
1277 |
1277 |
0.62 |
|
|
|
5 |
A' |
1196 |
1196 |
0.96 |
|
|
|
6 |
A' |
1108 |
1108 |
187.84 |
|
|
|
7 |
A' |
865 |
865 |
53.63 |
|
|
|
8 |
A' |
441 |
441 |
1.35 |
|
|
|
9 |
A' |
262 |
262 |
4.91 |
|
|
|
10 |
A" |
881 |
881 |
58.46 |
|
|
|
11 |
A" |
781 |
781 |
5.95 |
|
|
|
12 |
A" |
264 |
264 |
0.70 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7496.5 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7496.5 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/6-311+G(3df,2p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.315 |
|
|
|
2 |
C |
0.534 |
|
|
|
3 |
Cl |
-0.161 |
|
|
|
4 |
F |
-0.330 |
|
|
|
5 |
H |
0.132 |
|
|
|
6 |
H |
0.141 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.001 |
-0.133 |
0.000 |
0.133 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-32.939 |
-0.856 |
0.000 |
y |
-0.856 |
-26.656 |
0.000 |
z |
0.000 |
0.000 |
-30.808 |
|
Traceless |
| x | y | z |
x |
-4.207 |
-0.856 |
0.000 |
y |
-0.856 |
5.218 |
0.000 |
z |
0.000 |
0.000 |
-1.011 |
|
Polar |
3z2-r2 | -2.021 |
x2-y2 | -6.283 |
xy | -0.856 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
8.660 |
-0.357 |
0.000 |
y |
-0.357 |
5.612 |
0.000 |
z |
0.000 |
0.000 |
4.450 |
<r2> (average value of r
2) Å
2
<r2> |
125.577 |
(<r2>)1/2 |
11.206 |