Vibrational Frequencies calculated at PBEPBEultrafine/aug-cc-pVDZ
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 |
2115 |
2102 |
74.19 |
|
|
|
2 |
A1 |
894 |
888 |
20.53 |
|
|
|
3 |
E |
2137 |
2124 |
91.35 |
|
|
|
3 |
E |
2137 |
2124 |
91.35 |
|
|
|
4 |
E |
975 |
969 |
8.42 |
|
|
|
4 |
E |
975 |
969 |
8.42 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4616.1 cm
-1
Scaled (by 0.9939) Zero Point Vibrational Energy (zpe) 4587.9 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 PBEPBEultrafine/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
As |
-0.562 |
|
|
|
2 |
H |
0.187 |
|
|
|
3 |
H |
0.187 |
|
|
|
4 |
H |
0.187 |
|
|
|
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 |
-0.236 |
0.236 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-19.870 |
0.000 |
0.000 |
y |
0.000 |
-19.870 |
0.000 |
z |
0.000 |
0.000 |
-21.728 |
|
Traceless |
| x | y | z |
x |
0.929 |
0.000 |
0.000 |
y |
0.000 |
0.929 |
0.000 |
z |
0.000 |
0.000 |
-1.858 |
|
Polar |
3z2-r2 | -3.715 |
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 |
5.350 |
0.000 |
0.000 |
y |
0.000 |
5.350 |
0.000 |
z |
0.000 |
0.000 |
5.587 |
<r2> (average value of r
2) Å
2
<r2> |
19.744 |
(<r2>)1/2 |
4.443 |