Vibrational Frequencies calculated at PBEPBEultrafine/6-31G**
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' |
3056 |
3014 |
8.36 |
|
|
|
2 |
A' |
3041 |
3000 |
18.26 |
|
|
|
3 |
A' |
1363 |
1344 |
30.98 |
|
|
|
4 |
A' |
1214 |
1197 |
0.74 |
|
|
|
5 |
A' |
1098 |
1083 |
120.14 |
|
|
|
6 |
A' |
1045 |
1031 |
13.84 |
|
|
|
7 |
A' |
767 |
757 |
34.43 |
|
|
|
8 |
A' |
549 |
541 |
7.06 |
|
|
|
9 |
A' |
381 |
376 |
12.84 |
|
|
|
10 |
A' |
333 |
328 |
10.07 |
|
|
|
11 |
A' |
244 |
240 |
0.52 |
|
|
|
12 |
A" |
1340 |
1321 |
13.17 |
|
|
|
13 |
A" |
1211 |
1194 |
18.75 |
|
|
|
14 |
A" |
1111 |
1096 |
139.13 |
|
|
|
15 |
A" |
767 |
757 |
156.26 |
|
|
|
16 |
A" |
378 |
373 |
3.34 |
|
|
|
17 |
A" |
175 |
173 |
1.03 |
|
|
|
18 |
A" |
73 |
72 |
0.57 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9071.9 cm
-1
Scaled (by 0.9863) Zero Point Vibrational Energy (zpe) 8947.6 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 PBEPBEultrafine/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.404 |
|
|
|
2 |
C |
0.468 |
|
|
|
3 |
H |
0.232 |
|
|
|
4 |
H |
0.128 |
|
|
|
5 |
Cl |
0.023 |
|
|
|
6 |
Cl |
0.023 |
|
|
|
7 |
F |
-0.236 |
|
|
|
8 |
F |
-0.236 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.066 |
0.235 |
0.000 |
0.244 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-43.608 |
-0.817 |
0.000 |
y |
-0.817 |
-49.572 |
0.000 |
z |
0.000 |
0.000 |
-48.959 |
|
Traceless |
| x | y | z |
x |
5.658 |
-0.817 |
0.000 |
y |
-0.817 |
-3.289 |
0.000 |
z |
0.000 |
0.000 |
-2.369 |
|
Polar |
3z2-r2 | -4.739 |
x2-y2 | 5.964 |
xy | -0.817 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.763 |
0.123 |
0.000 |
y |
0.123 |
6.303 |
0.000 |
z |
0.000 |
0.000 |
8.098 |
<r2> (average value of r
2) Å
2
<r2> |
245.834 |
(<r2>)1/2 |
15.679 |