Vibrational Frequencies calculated at TPSSh/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 |
2211 |
2139 |
77.13 |
|
|
|
2 |
A1 |
945 |
914 |
28.33 |
|
|
|
3 |
E |
2229 |
2156 |
106.81 |
|
|
|
3 |
E |
2229 |
2156 |
106.81 |
|
|
|
4 |
E |
1022 |
988 |
11.86 |
|
|
|
4 |
E |
1022 |
988 |
11.85 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4828.5 cm
-1
Scaled (by 0.9673) Zero Point Vibrational Energy (zpe) 4670.6 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 TPSSh/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
As |
-0.387 |
|
|
|
2 |
H |
0.129 |
|
|
|
3 |
H |
0.129 |
|
|
|
4 |
H |
0.129 |
|
|
|
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 |
-0.283 |
0.283 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.170 |
0.000 |
0.000 |
y |
0.000 |
5.170 |
0.000 |
z |
0.000 |
0.000 |
5.368 |
<r2> (average value of r
2) Å
2
<r2> |
19.522 |
(<r2>)1/2 |
4.418 |