Vibrational Frequencies calculated at PBE1PBE/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' |
3492 |
3350 |
68.90 |
|
|
|
2 |
A' |
3156 |
3028 |
0.87 |
|
|
|
3 |
A' |
2254 |
2163 |
19.20 |
|
|
|
4 |
A' |
1277 |
1225 |
38.70 |
|
|
|
5 |
A' |
1028 |
986 |
53.83 |
|
|
|
6 |
A' |
722 |
692 |
59.55 |
|
|
|
7 |
A' |
689 |
661 |
7.04 |
|
|
|
8 |
A' |
457 |
439 |
6.86 |
|
|
|
9 |
A' |
279 |
268 |
0.53 |
|
|
|
10 |
A' |
207 |
199 |
3.70 |
|
|
|
11 |
A" |
1236 |
1186 |
20.28 |
|
|
|
12 |
A" |
755 |
725 |
235.35 |
|
|
|
13 |
A" |
706 |
678 |
0.30 |
|
|
|
14 |
A" |
455 |
437 |
0.38 |
|
|
|
15 |
A" |
150 |
144 |
1.85 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8431.6 cm
-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 8089.3 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/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.125 |
|
|
|
2 |
C |
0.198 |
|
|
|
3 |
C |
-0.488 |
|
|
|
4 |
Cl |
0.012 |
|
|
|
5 |
Cl |
0.012 |
|
|
|
6 |
H |
0.125 |
|
|
|
7 |
H |
0.265 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.261 |
2.040 |
0.000 |
2.057 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-38.757 |
-3.023 |
0.000 |
y |
-3.023 |
-39.545 |
0.000 |
z |
0.000 |
0.000 |
-45.132 |
|
Traceless |
| x | y | z |
x |
3.582 |
-3.023 |
0.000 |
y |
-3.023 |
2.399 |
0.000 |
z |
0.000 |
0.000 |
-5.981 |
|
Polar |
3z2-r2 | -11.962 |
x2-y2 | 0.788 |
xy | -3.023 |
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 |
-2.697 |
0.000 |
y |
-2.697 |
7.817 |
0.000 |
z |
0.000 |
0.000 |
7.736 |
<r2> (average value of r
2) Å
2
<r2> |
191.205 |
(<r2>)1/2 |
13.828 |