Vibrational Frequencies calculated at LSDA/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 |
2242 |
2200 |
53.13 |
|
|
|
2 |
A1 |
930 |
912 |
16.48 |
|
|
|
3 |
E |
2274 |
2232 |
73.41 |
|
|
|
3 |
E |
2274 |
2232 |
73.42 |
|
|
|
4 |
E |
1038 |
1019 |
6.90 |
|
|
|
4 |
E |
1038 |
1019 |
6.89 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4897.8 cm
-1
Scaled (by 0.9813) Zero Point Vibrational Energy (zpe) 4806.3 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 LSDA/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
As |
-0.238 |
|
|
|
2 |
H |
0.079 |
|
|
|
3 |
H |
0.079 |
|
|
|
4 |
H |
0.079 |
|
|
|
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 |
-0.626 |
0.626 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-19.515 |
0.000 |
0.000 |
y |
0.000 |
-19.515 |
0.000 |
z |
0.000 |
0.000 |
-21.028 |
|
Traceless |
| x | y | z |
x |
0.756 |
0.000 |
0.000 |
y |
0.000 |
0.756 |
0.000 |
z |
0.000 |
0.000 |
-1.513 |
|
Polar |
3z2-r2 | -3.026 |
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 |
4.008 |
0.000 |
0.000 |
y |
0.000 |
4.008 |
0.000 |
z |
0.000 |
0.000 |
3.902 |
<r2> (average value of r
2) Å
2
<r2> |
19.240 |
(<r2>)1/2 |
4.386 |