Vibrational Frequencies calculated at B2PLYP/6-31G**
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 |
3170 |
3170 |
9.20 |
92.47 |
0.09 |
0.17 |
2 |
A1 |
1502 |
1502 |
0.13 |
13.12 |
0.74 |
0.85 |
3 |
A1 |
725 |
725 |
14.68 |
13.47 |
0.11 |
0.20 |
4 |
A1 |
290 |
290 |
0.65 |
7.00 |
0.55 |
0.71 |
5 |
A2 |
1211 |
1211 |
0.00 |
12.88 |
0.75 |
0.86 |
6 |
B1 |
3253 |
3253 |
0.43 |
59.16 |
0.75 |
0.86 |
7 |
B1 |
925 |
925 |
1.67 |
3.56 |
0.75 |
0.86 |
8 |
B2 |
1336 |
1336 |
54.58 |
4.89 |
0.75 |
0.86 |
9 |
B2 |
767 |
767 |
145.10 |
5.72 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6589.1 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6589.1 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 B2PLYP/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.362 |
|
|
|
2 |
H |
0.202 |
|
|
|
3 |
H |
0.202 |
|
|
|
4 |
Cl |
-0.021 |
|
|
|
5 |
Cl |
-0.021 |
|
|
|
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 |
1.830 |
1.830 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-31.329 |
0.000 |
0.000 |
y |
0.000 |
-34.114 |
0.000 |
z |
0.000 |
0.000 |
-29.720 |
|
Traceless |
| x | y | z |
x |
0.588 |
0.000 |
0.000 |
y |
0.000 |
-3.590 |
0.000 |
z |
0.000 |
0.000 |
3.002 |
|
Polar |
3z2-r2 | 6.003 |
x2-y2 | 2.785 |
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 |
2.989 |
0.000 |
0.000 |
y |
0.000 |
6.177 |
0.000 |
z |
0.000 |
0.000 |
3.789 |
<r2> (average value of r
2) Å
2
<r2> |
105.383 |
(<r2>)1/2 |
10.266 |