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 |
3188 |
3056 |
1.15 |
|
|
|
2 |
A1 |
1690 |
1620 |
81.17 |
|
|
|
3 |
A1 |
1408 |
1349 |
0.05 |
|
|
|
4 |
A1 |
612 |
587 |
16.99 |
|
|
|
5 |
A1 |
306 |
294 |
0.01 |
|
|
|
6 |
A2 |
694 |
665 |
0.00 |
|
|
|
7 |
B1 |
882 |
845 |
57.03 |
|
|
|
8 |
B1 |
480 |
460 |
8.95 |
|
|
|
9 |
B2 |
3287 |
3151 |
0.10 |
|
|
|
10 |
B2 |
1105 |
1060 |
120.91 |
|
|
|
11 |
B2 |
792 |
759 |
105.61 |
|
|
|
12 |
B2 |
379 |
364 |
0.27 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7411.2 cm
-1
Scaled (by 0.9586) Zero Point Vibrational Energy (zpe) 7104.3 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 |
-0.354 |
|
|
|
2 |
C |
-0.210 |
|
|
|
3 |
H |
0.258 |
|
|
|
4 |
H |
0.258 |
|
|
|
5 |
Cl |
0.024 |
|
|
|
6 |
Cl |
0.024 |
|
|
|
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 |
1.529 |
1.529 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-38.944 |
0.000 |
0.000 |
y |
0.000 |
-36.438 |
0.000 |
z |
0.000 |
0.000 |
-33.803 |
|
Traceless |
| x | y | z |
x |
-3.823 |
0.000 |
0.000 |
y |
0.000 |
-0.065 |
0.000 |
z |
0.000 |
0.000 |
3.888 |
|
Polar |
3z2-r2 | 7.776 |
x2-y2 | -2.505 |
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 |
2.822 |
0.000 |
0.000 |
y |
0.000 |
7.640 |
0.000 |
z |
0.000 |
0.000 |
7.866 |
<r2> (average value of r
2) Å
2
<r2> |
134.824 |
(<r2>)1/2 |
11.611 |