Vibrational Frequencies calculated at BLYP/3-21G*
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' |
3187 |
3166 |
8.74 |
|
|
|
2 |
A' |
3128 |
3108 |
4.19 |
|
|
|
3 |
A' |
1658 |
1647 |
37.24 |
|
|
|
4 |
A' |
1365 |
1357 |
12.99 |
|
|
|
5 |
A' |
1255 |
1247 |
10.66 |
|
|
|
6 |
A' |
1045 |
1039 |
57.25 |
|
|
|
7 |
A' |
767 |
762 |
12.06 |
|
|
|
8 |
A' |
625 |
621 |
26.68 |
|
|
|
9 |
A' |
187 |
186 |
1.14 |
|
|
|
10 |
A" |
903 |
897 |
0.05 |
|
|
|
11 |
A" |
745 |
740 |
53.58 |
|
|
|
12 |
A" |
451 |
448 |
8.24 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7657.6 cm
-1
Scaled (by 0.9935) Zero Point Vibrational Energy (zpe) 7607.8 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 BLYP/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.362 |
|
|
|
2 |
C |
0.122 |
|
|
|
3 |
Cl |
0.025 |
|
|
|
4 |
F |
-0.216 |
|
|
|
5 |
H |
0.229 |
|
|
|
6 |
H |
0.201 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.092 |
1.890 |
0.000 |
2.182 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.077 |
2.159 |
0.000 |
y |
2.159 |
-26.911 |
0.000 |
z |
0.000 |
0.000 |
-30.412 |
|
Traceless |
| x | y | z |
x |
0.585 |
2.159 |
0.000 |
y |
2.159 |
2.333 |
0.000 |
z |
0.000 |
0.000 |
-2.918 |
|
Polar |
3z2-r2 | -5.836 |
x2-y2 | -1.165 |
xy | 2.159 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.635 |
0.440 |
0.000 |
y |
0.440 |
4.251 |
0.000 |
z |
0.000 |
0.000 |
1.712 |
<r2> (average value of r
2) Å
2
<r2> |
105.601 |
(<r2>)1/2 |
10.276 |