Vibrational Frequencies calculated at BLYP/STO-3G
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 |
3358 |
3107 |
10.66 |
|
|
|
2 |
A1 |
1688 |
1561 |
13.63 |
|
|
|
3 |
A1 |
1200 |
1110 |
0.43 |
|
|
|
4 |
A1 |
725 |
671 |
19.23 |
|
|
|
5 |
A1 |
149 |
138 |
0.54 |
|
|
|
6 |
A2 |
869 |
804 |
0.00 |
|
|
|
7 |
A2 |
381 |
352 |
0.00 |
|
|
|
8 |
B1 |
691 |
640 |
24.87 |
|
|
|
9 |
B2 |
3333 |
3083 |
48.29 |
|
|
|
10 |
B2 |
1339 |
1239 |
31.09 |
|
|
|
11 |
B2 |
871 |
806 |
38.23 |
|
|
|
12 |
B2 |
550 |
509 |
6.72 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7575.8 cm
-1
Scaled (by 0.9252) Zero Point Vibrational Energy (zpe) 7009.1 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 BLYP/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.048 |
|
|
|
2 |
C |
-0.048 |
|
|
|
3 |
H |
0.122 |
|
|
|
4 |
H |
0.122 |
|
|
|
5 |
Cl |
-0.074 |
|
|
|
6 |
Cl |
-0.074 |
|
|
|
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 |
2.514 |
2.514 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-35.119 |
0.000 |
0.000 |
y |
0.000 |
-36.209 |
0.000 |
z |
0.000 |
0.000 |
-30.816 |
|
Traceless |
| x | y | z |
x |
-1.607 |
0.000 |
0.000 |
y |
0.000 |
-3.241 |
0.000 |
z |
0.000 |
0.000 |
4.848 |
|
Polar |
3z2-r2 | 9.696 |
x2-y2 | 1.089 |
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 |
0.548 |
0.000 |
0.000 |
y |
0.000 |
5.245 |
0.000 |
z |
0.000 |
0.000 |
3.727 |
<r2> (average value of r
2) Å
2
<r2> |
155.798 |
(<r2>)1/2 |
12.482 |