Vibrational Frequencies calculated at B1B95/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 |
3197 |
3060 |
2.22 |
|
|
|
2 |
A1 |
1691 |
1618 |
82.15 |
|
|
|
3 |
A1 |
1401 |
1341 |
0.03 |
|
|
|
4 |
A1 |
618 |
591 |
15.96 |
|
|
|
5 |
A1 |
298 |
286 |
0.04 |
|
|
|
6 |
A2 |
702 |
672 |
0.00 |
|
|
|
7 |
B1 |
906 |
867 |
47.24 |
|
|
|
8 |
B1 |
485 |
464 |
4.87 |
|
|
|
9 |
B2 |
3297 |
3156 |
0.09 |
|
|
|
10 |
B2 |
1106 |
1058 |
101.66 |
|
|
|
11 |
B2 |
798 |
764 |
88.68 |
|
|
|
12 |
B2 |
372 |
356 |
0.53 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7434.5 cm
-1
Scaled (by 0.9571) Zero Point Vibrational Energy (zpe) 7115.6 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 B1B95/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.275 |
|
|
|
2 |
C |
0.057 |
|
|
|
3 |
H |
0.161 |
|
|
|
4 |
H |
0.161 |
|
|
|
5 |
Cl |
-0.052 |
|
|
|
6 |
Cl |
-0.052 |
|
|
|
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 |
1.314 |
1.314 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-38.107 |
0.000 |
0.000 |
y |
0.000 |
-35.916 |
0.000 |
z |
0.000 |
0.000 |
-33.629 |
|
Traceless |
| x | y | z |
x |
-3.334 |
0.000 |
0.000 |
y |
0.000 |
-0.048 |
0.000 |
z |
0.000 |
0.000 |
3.382 |
|
Polar |
3z2-r2 | 6.765 |
x2-y2 | -2.191 |
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 |
4.065 |
0.000 |
0.000 |
y |
0.000 |
8.101 |
0.000 |
z |
0.000 |
0.000 |
8.467 |
<r2> (average value of r
2) Å
2
<r2> |
133.608 |
(<r2>)1/2 |
11.559 |