Vibrational Frequencies calculated at B3LYPultrafine/aug-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 |
A1 |
3056 |
2956 |
1.97 |
|
|
|
2 |
A1 |
1417 |
1371 |
8.77 |
|
|
|
3 |
A1 |
1067 |
1032 |
17.59 |
|
|
|
4 |
A1 |
516 |
499 |
9.39 |
|
|
|
5 |
A1 |
340 |
329 |
0.80 |
|
|
|
6 |
A2 |
293 |
283 |
0.00 |
|
|
|
7 |
E |
3135 |
3033 |
2.69 |
|
|
|
7 |
E |
3135 |
3033 |
2.69 |
|
|
|
8 |
E |
1480 |
1432 |
3.37 |
|
|
|
8 |
E |
1480 |
1432 |
3.37 |
|
|
|
9 |
E |
1101 |
1065 |
49.84 |
|
|
|
9 |
E |
1101 |
1065 |
49.84 |
|
|
|
10 |
E |
675 |
653 |
123.27 |
|
|
|
10 |
E |
675 |
653 |
123.28 |
|
|
|
11 |
E |
341 |
330 |
2.51 |
|
|
|
11 |
E |
341 |
330 |
2.51 |
|
|
|
12 |
E |
236 |
228 |
0.12 |
|
|
|
12 |
E |
236 |
228 |
0.12 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10311.6 cm
-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 9976.5 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 B3LYPultrafine/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.652 |
|
|
|
2 |
C |
0.710 |
|
|
|
3 |
H |
0.263 |
|
|
|
4 |
H |
0.263 |
|
|
|
5 |
H |
0.263 |
|
|
|
6 |
Cl |
-0.283 |
|
|
|
7 |
Cl |
-0.283 |
|
|
|
8 |
Cl |
-0.283 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
1.878 |
1.878 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-51.333 |
0.000 |
0.000 |
y |
0.000 |
-51.333 |
0.000 |
z |
0.000 |
0.000 |
-47.917 |
|
Traceless |
| x | y | z |
x |
-1.708 |
0.000 |
0.000 |
y |
0.000 |
-1.708 |
0.000 |
z |
0.000 |
0.000 |
3.416 |
|
Polar |
3z2-r2 | 6.832 |
x2-y2 | 0.000 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
10.877 |
0.000 |
0.000 |
y |
0.000 |
10.878 |
-0.000 |
z |
0.000 |
-0.000 |
9.461 |
<r2> (average value of r
2) Å
2
<r2> |
219.716 |
(<r2>)1/2 |
14.823 |