Vibrational Frequencies calculated at HF/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 |
2873 |
2581 |
104.92 |
|
|
|
2 |
A1 |
769 |
691 |
53.11 |
|
|
|
3 |
A1 |
311 |
279 |
2.18 |
|
|
|
4 |
B1 |
847 |
761 |
37.42 |
|
|
|
5 |
B2 |
1200 |
1078 |
266.07 |
|
|
|
6 |
B2 |
945 |
849 |
262.05 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3472.3 cm
-1
Scaled (by 0.8985) Zero Point Vibrational Energy (zpe) 3119.8 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 HF/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
B |
0.256 |
|
|
|
2 |
H |
0.033 |
|
|
|
3 |
Cl |
-0.145 |
|
|
|
4 |
Cl |
-0.145 |
|
|
|
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 |
0.939 |
0.939 |
CHELPG |
0.000 |
0.000 |
1.052 |
1.052 |
AIM |
0.000 |
0.000 |
-0.606 |
0.606 |
ESP |
0.000 |
0.000 |
1.034 |
1.034 |
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-30.738 |
0.000 |
0.000 |
y |
0.000 |
-33.997 |
0.001 |
z |
0.000 |
0.001 |
-31.380 |
|
Traceless |
| x | y | z |
x |
1.950 |
0.000 |
0.000 |
y |
0.000 |
-2.938 |
0.001 |
z |
0.000 |
0.001 |
0.988 |
|
Polar |
3z2-r2 | 1.976 |
x2-y2 | 3.259 |
xy | 0.000 |
xz | 0.000 |
yz | 0.001 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.412 |
0.000 |
0.000 |
y |
0.000 |
6.228 |
-0.003 |
z |
0.000 |
-0.003 |
3.914 |
<r2> (average value of r
2) Å
2
<r2> |
105.355 |
(<r2>)1/2 |
10.264 |