Vibrational Frequencies calculated at B3LYP/CEP-31G*
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' |
3125 |
3018 |
14.00 |
|
|
|
2 |
A' |
1466 |
1415 |
17.73 |
|
|
|
3 |
A' |
1351 |
1305 |
49.06 |
|
|
|
4 |
A' |
1265 |
1222 |
147.76 |
|
|
|
5 |
A' |
1143 |
1104 |
273.69 |
|
|
|
6 |
A' |
840 |
812 |
22.12 |
|
|
|
7 |
A' |
781 |
754 |
31.60 |
|
|
|
8 |
A' |
621 |
600 |
26.73 |
|
|
|
9 |
A' |
520 |
502 |
5.45 |
|
|
|
10 |
A' |
343 |
331 |
0.43 |
|
|
|
11 |
A' |
178 |
172 |
1.71 |
|
|
|
12 |
A" |
3196 |
3087 |
3.59 |
|
|
|
13 |
A" |
1294 |
1250 |
166.44 |
|
|
|
14 |
A" |
1110 |
1072 |
125.10 |
|
|
|
15 |
A" |
901 |
870 |
9.35 |
|
|
|
16 |
A" |
518 |
500 |
1.32 |
|
|
|
17 |
A" |
338 |
326 |
1.15 |
|
|
|
18 |
A" |
89 |
86 |
3.54 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9539.6 cm
-1
Scaled (by 0.9657) Zero Point Vibrational Energy (zpe) 9212.4 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 B3LYP/CEP-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.232 |
|
|
|
2 |
C |
0.201 |
|
|
|
3 |
Cl |
-0.101 |
|
|
|
4 |
H |
0.210 |
|
|
|
5 |
H |
0.210 |
|
|
|
6 |
F |
-0.107 |
|
|
|
7 |
F |
-0.091 |
|
|
|
8 |
F |
-0.091 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.402 |
1.509 |
0.000 |
2.060 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-40.602 |
-2.716 |
0.000 |
y |
-2.716 |
-38.992 |
0.000 |
z |
0.000 |
0.000 |
-38.931 |
|
Traceless |
| x | y | z |
x |
-1.641 |
-2.716 |
0.000 |
y |
-2.716 |
0.774 |
0.000 |
z |
0.000 |
0.000 |
0.867 |
|
Polar |
3z2-r2 | 1.733 |
x2-y2 | -1.610 |
xy | -2.716 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.873 |
1.021 |
0.000 |
y |
1.021 |
5.836 |
0.000 |
z |
0.000 |
0.000 |
3.922 |
<r2> (average value of r
2) Å
2
<r2> |
131.210 |
(<r2>)1/2 |
11.455 |