Vibrational Frequencies calculated at PBEPBE/3-21G*
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 |
3059 |
2917 |
5.38 |
90.61 |
0.09 |
0.16 |
2 |
A1 |
1464 |
1396 |
0.83 |
15.75 |
0.74 |
0.85 |
3 |
A1 |
666 |
635 |
12.03 |
13.06 |
0.11 |
0.21 |
4 |
A1 |
275 |
262 |
0.47 |
9.14 |
0.53 |
0.70 |
5 |
A2 |
1176 |
1122 |
0.00 |
15.77 |
0.75 |
0.86 |
6 |
B1 |
3137 |
2991 |
0.07 |
58.41 |
0.75 |
0.86 |
7 |
B1 |
885 |
844 |
4.58 |
4.02 |
0.75 |
0.86 |
8 |
B2 |
1280 |
1221 |
26.55 |
7.59 |
0.75 |
0.86 |
9 |
B2 |
654 |
623 |
164.33 |
2.90 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6298.1 cm
-1
Scaled (by 0.9535) Zero Point Vibrational Energy (zpe) 6005.3 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 PBEPBE/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.627 |
|
|
|
2 |
H |
0.300 |
|
|
|
3 |
H |
0.300 |
|
|
|
4 |
Cl |
0.013 |
|
|
|
5 |
Cl |
0.013 |
|
|
|
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 |
1.850 |
1.850 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-31.397 |
0.000 |
0.000 |
y |
0.000 |
-34.090 |
0.000 |
z |
0.000 |
0.000 |
-29.690 |
|
Traceless |
| x | y | z |
x |
0.493 |
0.000 |
0.000 |
y |
0.000 |
-3.547 |
0.000 |
z |
0.000 |
0.000 |
3.054 |
|
Polar |
3z2-r2 | 6.107 |
x2-y2 | 2.693 |
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 |
2.828 |
0.000 |
0.000 |
y |
0.000 |
6.393 |
0.000 |
z |
0.000 |
0.000 |
3.683 |
<r2> (average value of r
2) Å
2
<r2> |
107.515 |
(<r2>)1/2 |
10.369 |