Vibrational Frequencies calculated at B1B95/6-311G*
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
3081 |
2953 |
2.77 |
|
|
|
2 |
A1 |
1425 |
1366 |
11.89 |
|
|
|
3 |
A1 |
1102 |
1056 |
19.19 |
|
|
|
4 |
A1 |
528 |
506 |
12.34 |
|
|
|
5 |
A1 |
349 |
334 |
1.10 |
|
|
|
6 |
A2 |
319 |
306 |
0.00 |
|
|
|
7 |
E |
3171 |
3040 |
4.03 |
|
|
|
7 |
E |
3171 |
3040 |
4.03 |
|
|
|
8 |
E |
1486 |
1424 |
3.14 |
|
|
|
8 |
E |
1486 |
1424 |
3.13 |
|
|
|
9 |
E |
1107 |
1061 |
68.97 |
|
|
|
9 |
E |
1107 |
1061 |
68.94 |
|
|
|
10 |
E |
708 |
679 |
145.33 |
|
|
|
10 |
E |
708 |
679 |
145.25 |
|
|
|
11 |
E |
344 |
330 |
1.85 |
|
|
|
11 |
E |
344 |
330 |
1.85 |
|
|
|
12 |
E |
244 |
234 |
0.07 |
|
|
|
12 |
E |
244 |
234 |
0.07 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10461.5 cm
-1
Scaled (by 0.9586) Zero Point Vibrational Energy (zpe) 10028.3 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 B1B95/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.578 |
|
|
|
2 |
C |
-0.395 |
|
|
|
3 |
H |
0.268 |
|
|
|
4 |
H |
0.268 |
|
|
|
5 |
H |
0.268 |
|
|
|
6 |
Cl |
0.056 |
|
|
|
7 |
Cl |
0.056 |
|
|
|
8 |
Cl |
0.056 |
|
|
|
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 |
2.005 |
2.005 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-51.430 |
0.000 |
0.000 |
y |
0.000 |
-51.430 |
0.000 |
z |
0.000 |
0.000 |
-48.223 |
|
Traceless |
| x | y | z |
x |
-1.603 |
0.000 |
0.000 |
y |
0.000 |
-1.603 |
0.000 |
z |
0.000 |
0.000 |
3.207 |
|
Polar |
3z2-r2 | 6.413 |
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 |
8.554 |
0.000 |
0.000 |
y |
0.000 |
8.555 |
0.000 |
z |
0.000 |
0.000 |
6.815 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |