Vibrational Frequencies calculated at B3LYP/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' |
3139 |
3034 |
4.94 |
|
|
|
2 |
A' |
3061 |
2959 |
2.15 |
|
|
|
3 |
A' |
1479 |
1430 |
0.84 |
|
|
|
4 |
A' |
1424 |
1377 |
35.65 |
|
|
|
5 |
A' |
1231 |
1190 |
147.06 |
|
|
|
6 |
A' |
1132 |
1095 |
178.51 |
|
|
|
7 |
A' |
894 |
864 |
136.01 |
|
|
|
8 |
A' |
665 |
643 |
71.20 |
|
|
|
9 |
A' |
539 |
521 |
16.64 |
|
|
|
10 |
A' |
418 |
404 |
4.63 |
|
|
|
11 |
A' |
301 |
291 |
0.94 |
|
|
|
12 |
A" |
3156 |
3051 |
3.38 |
|
|
|
13 |
A" |
1479 |
1430 |
2.42 |
|
|
|
14 |
A" |
1209 |
1168 |
172.02 |
|
|
|
15 |
A" |
972 |
940 |
65.62 |
|
|
|
16 |
A" |
428 |
414 |
0.03 |
|
|
|
17 |
A" |
332 |
321 |
0.57 |
|
|
|
18 |
A" |
251 |
243 |
0.02 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 11054.9 cm
-1
Scaled (by 0.9668) Zero Point Vibrational Energy (zpe) 10687.9 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 B3LYP/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.326 |
|
|
|
2 |
C |
-0.283 |
|
|
|
3 |
Cl |
-0.083 |
|
|
|
4 |
F |
-0.194 |
|
|
|
5 |
F |
-0.194 |
|
|
|
6 |
H |
0.139 |
|
|
|
7 |
H |
0.145 |
|
|
|
8 |
H |
0.145 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.918 |
2.165 |
0.000 |
2.351 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-35.143 |
-1.618 |
0.000 |
y |
-1.618 |
-33.845 |
0.000 |
z |
0.000 |
0.000 |
-36.606 |
|
Traceless |
| x | y | z |
x |
0.083 |
-1.618 |
0.000 |
y |
-1.618 |
2.029 |
0.000 |
z |
0.000 |
0.000 |
-2.112 |
|
Polar |
3z2-r2 | -4.224 |
x2-y2 | -1.297 |
xy | -1.618 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.523 |
-0.462 |
0.000 |
y |
-0.462 |
4.422 |
0.000 |
z |
0.000 |
0.000 |
4.081 |
<r2> (average value of r
2) Å
2
<r2> |
131.546 |
(<r2>)1/2 |
11.469 |