Vibrational Frequencies calculated at PBE1PBE/cc-pVTZ
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' |
3134 |
3012 |
11.31 |
|
|
|
2 |
A' |
3120 |
2999 |
7.20 |
|
|
|
3 |
A' |
1410 |
1355 |
36.43 |
|
|
|
4 |
A' |
1256 |
1207 |
3.59 |
|
|
|
5 |
A' |
1149 |
1104 |
121.56 |
|
|
|
6 |
A' |
1085 |
1042 |
21.14 |
|
|
|
7 |
A' |
808 |
776 |
30.23 |
|
|
|
8 |
A' |
583 |
560 |
7.08 |
|
|
|
9 |
A' |
401 |
386 |
13.59 |
|
|
|
10 |
A' |
341 |
328 |
9.97 |
|
|
|
11 |
A' |
249 |
239 |
0.30 |
|
|
|
12 |
A" |
1366 |
1312 |
8.85 |
|
|
|
13 |
A" |
1237 |
1188 |
13.24 |
|
|
|
14 |
A" |
1149 |
1104 |
164.22 |
|
|
|
15 |
A" |
830 |
797 |
129.14 |
|
|
|
16 |
A" |
400 |
384 |
1.56 |
|
|
|
17 |
A" |
179 |
172 |
0.96 |
|
|
|
18 |
A" |
75 |
72 |
0.71 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9385.9 cm
-1
Scaled (by 0.961) Zero Point Vibrational Energy (zpe) 9019.9 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 PBE1PBE/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.050 |
|
|
|
2 |
C |
0.348 |
|
|
|
3 |
H |
0.151 |
|
|
|
4 |
H |
0.062 |
|
|
|
5 |
Cl |
-0.085 |
|
|
|
6 |
Cl |
-0.085 |
|
|
|
7 |
F |
-0.171 |
|
|
|
8 |
F |
-0.171 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.025 |
-0.229 |
0.000 |
0.230 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-43.599 |
-0.940 |
0.000 |
y |
-0.940 |
-50.376 |
0.000 |
z |
0.000 |
0.000 |
-49.177 |
|
Traceless |
| x | y | z |
x |
6.177 |
-0.940 |
0.000 |
y |
-0.940 |
-3.987 |
0.000 |
z |
0.000 |
0.000 |
-2.190 |
|
Polar |
3z2-r2 | -4.379 |
x2-y2 | 6.776 |
xy | -0.940 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.559 |
0.087 |
0.000 |
y |
0.087 |
7.000 |
0.000 |
z |
0.000 |
0.000 |
8.627 |
<r2> (average value of r
2) Å
2
<r2> |
240.385 |
(<r2>)1/2 |
15.504 |