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 |
3267 |
2935 |
33.40 |
113.56 |
0.01 |
0.03 |
2 |
A1 |
1539 |
1383 |
30.07 |
1.77 |
0.56 |
0.72 |
3 |
A1 |
784 |
705 |
47.01 |
23.91 |
0.33 |
0.50 |
4 |
E |
3370 |
3028 |
9.90 |
66.88 |
0.75 |
0.86 |
4 |
E |
3370 |
3028 |
9.90 |
66.88 |
0.75 |
0.86 |
5 |
E |
1629 |
1464 |
4.76 |
16.58 |
0.75 |
0.86 |
5 |
E |
1629 |
1464 |
4.76 |
16.58 |
0.75 |
0.86 |
6 |
E |
1139 |
1023 |
2.35 |
7.07 |
0.75 |
0.86 |
6 |
E |
1139 |
1023 |
2.35 |
7.07 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8932.9 cm
-1
Scaled (by 0.8985) Zero Point Vibrational Energy (zpe) 8026.2 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 |
C |
-0.536 |
|
|
|
2 |
Cl |
-0.109 |
|
|
|
3 |
H |
0.215 |
|
|
|
4 |
H |
0.215 |
|
|
|
5 |
H |
0.215 |
|
|
|
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 |
-2.243 |
2.243 |
CHELPG |
0.000 |
-0.002 |
-2.293 |
2.293 |
AIM |
0.000 |
0.000 |
0.276 |
0.276 |
ESP |
0.005 |
0.000 |
2.285 |
2.285 |
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-19.986 |
0.000 |
0.000 |
y |
0.000 |
-19.986 |
0.000 |
z |
0.000 |
0.000 |
-18.237 |
|
Traceless |
| x | y | z |
x |
-0.874 |
0.000 |
0.000 |
y |
0.000 |
-0.874 |
0.000 |
z |
0.000 |
0.000 |
1.748 |
|
Polar |
3z2-r2 | 3.497 |
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 |
2.346 |
0.000 |
0.000 |
y |
0.000 |
2.346 |
0.000 |
z |
0.000 |
0.000 |
4.067 |
<r2> (average value of r
2) Å
2
<r2> |
36.681 |
(<r2>)1/2 |
6.056 |