Vibrational Frequencies calculated at HF/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 |
2196 |
1989 |
90.43 |
274.03 |
0.01 |
0.02 |
2 |
A1 |
993 |
900 |
84.71 |
78.82 |
0.53 |
0.69 |
3 |
E |
2173 |
1968 |
185.95 |
177.85 |
0.75 |
0.86 |
3 |
E |
2173 |
1968 |
185.95 |
177.85 |
0.75 |
0.86 |
4 |
E |
1085 |
983 |
36.81 |
94.63 |
0.75 |
0.86 |
4 |
E |
1085 |
983 |
36.81 |
94.63 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 4852.7 cm
-1
Scaled (by 0.9056) Zero Point Vibrational Energy (zpe) 4394.6 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/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
As |
0.278 |
|
|
|
2 |
H |
-0.093 |
|
|
|
3 |
H |
-0.093 |
|
|
|
4 |
H |
-0.093 |
|
|
|
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 |
-0.678 |
0.678 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-20.336 |
0.000 |
0.000 |
y |
0.000 |
-20.336 |
0.000 |
z |
0.000 |
0.000 |
-22.916 |
|
Traceless |
| x | y | z |
x |
1.290 |
0.000 |
0.000 |
y |
0.000 |
1.290 |
0.000 |
z |
0.000 |
0.000 |
-2.581 |
|
Polar |
3z2-r2 | -5.161 |
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 |
3.814 |
0.000 |
0.000 |
y |
0.000 |
3.814 |
0.000 |
z |
0.000 |
0.000 |
2.664 |
<r2> (average value of r
2) Å
2
<r2> |
20.019 |
(<r2>)1/2 |
4.474 |