Vibrational Frequencies calculated at PBE1PBE/6-311G**
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' |
3151 |
3023 |
13.78 |
|
|
|
2 |
A' |
3138 |
3011 |
6.16 |
|
|
|
3 |
A' |
1421 |
1363 |
40.14 |
|
|
|
4 |
A' |
1260 |
1209 |
1.31 |
|
|
|
5 |
A' |
1149 |
1102 |
139.53 |
|
|
|
6 |
A' |
1087 |
1043 |
26.32 |
|
|
|
7 |
A' |
808 |
775 |
34.29 |
|
|
|
8 |
A' |
582 |
558 |
8.18 |
|
|
|
9 |
A' |
402 |
385 |
14.58 |
|
|
|
10 |
A' |
346 |
332 |
11.68 |
|
|
|
11 |
A' |
255 |
245 |
0.39 |
|
|
|
12 |
A" |
1382 |
1326 |
12.70 |
|
|
|
13 |
A" |
1261 |
1209 |
17.09 |
|
|
|
14 |
A" |
1153 |
1106 |
165.84 |
|
|
|
15 |
A" |
828 |
794 |
153.58 |
|
|
|
16 |
A" |
399 |
383 |
2.09 |
|
|
|
17 |
A" |
181 |
174 |
1.39 |
|
|
|
18 |
A" |
73 |
70 |
0.78 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9436.5 cm
-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 9053.4 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 PBE1PBE/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.429 |
|
|
|
2 |
C |
0.432 |
|
|
|
3 |
H |
0.254 |
|
|
|
4 |
H |
0.142 |
|
|
|
5 |
Cl |
0.010 |
|
|
|
6 |
Cl |
0.010 |
|
|
|
7 |
F |
-0.209 |
|
|
|
8 |
F |
-0.209 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.063 |
-0.074 |
0.000 |
0.097 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-44.132 |
-0.953 |
0.000 |
y |
-0.953 |
-51.112 |
0.000 |
z |
0.000 |
0.000 |
-50.090 |
|
Traceless |
| x | y | z |
x |
6.469 |
-0.953 |
0.000 |
y |
-0.953 |
-4.001 |
0.000 |
z |
0.000 |
0.000 |
-2.468 |
|
Polar |
3z2-r2 | -4.937 |
x2-y2 | 6.980 |
xy | -0.953 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.603 |
0.127 |
0.000 |
y |
0.127 |
6.080 |
0.000 |
z |
0.000 |
0.000 |
8.062 |
<r2> (average value of r
2) Å
2
<r2> |
241.863 |
(<r2>)1/2 |
15.552 |