Vibrational Frequencies calculated at B3LYP/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 |
3308 |
2952 |
0.13 |
40.19 |
0.02 |
0.04 |
2 |
A1 |
1496 |
1335 |
7.19 |
2.38 |
0.72 |
0.84 |
3 |
A1 |
830 |
741 |
16.52 |
12.77 |
0.33 |
0.50 |
4 |
E |
3498 |
3122 |
0.11 |
26.06 |
0.75 |
0.86 |
4 |
E |
3498 |
3122 |
0.11 |
26.06 |
0.75 |
0.86 |
5 |
E |
1630 |
1454 |
6.60 |
15.51 |
0.75 |
0.86 |
5 |
E |
1630 |
1454 |
6.60 |
15.51 |
0.75 |
0.86 |
6 |
E |
1077 |
961 |
0.44 |
5.25 |
0.75 |
0.86 |
6 |
E |
1077 |
961 |
0.44 |
5.25 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 9021.2 cm
-1
Scaled (by 0.8924) Zero Point Vibrational Energy (zpe) 8050.5 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 B3LYP/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.186 |
|
|
|
2 |
Cl |
-0.151 |
|
|
|
3 |
H |
0.112 |
|
|
|
4 |
H |
0.112 |
|
|
|
5 |
H |
0.112 |
|
|
|
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 |
-2.164 |
2.164 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-18.303 |
0.000 |
0.000 |
y |
0.000 |
-18.303 |
0.000 |
z |
0.000 |
0.000 |
-17.175 |
|
Traceless |
| x | y | z |
x |
-0.564 |
0.000 |
0.000 |
y |
0.000 |
-0.564 |
0.000 |
z |
0.000 |
0.000 |
1.128 |
|
Polar |
3z2-r2 | 2.256 |
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 |
0.868 |
0.000 |
0.000 |
y |
0.000 |
0.868 |
0.000 |
z |
0.000 |
0.000 |
2.379 |
<r2> (average value of r
2) Å
2
<r2> |
37.159 |
(<r2>)1/2 |
6.096 |