Jump to
S1C2
S1C3
Vibrational Frequencies calculated at HF/6-311G**
Geometric Data calculated at HF/6-311G**
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
S1C3
Energy calculated at HF/6-311G**
| hartrees |
Energy at 0K | -350.619220 |
Energy at 298.15K | |
HF Energy | -350.619220 |
Nuclear repulsion energy | 83.309448 |
The energy at 298.15K was derived from the energy at 0K
and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at HF/6-311G**
Geometric Data calculated at HF/6-311G**
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
S1C2
Energy calculated at HF/6-311G**
| hartrees |
Energy at 0K | -350.619234 |
Energy at 298.15K | -350.620555 |
HF Energy | -350.619234 |
Nuclear repulsion energy | 83.316290 |
The energy at 298.15K was derived from the energy at 0K
and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at HF/6-311G**
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
Σg |
4367 |
3968 |
0.00 |
|
|
|
2 |
Σg |
640 |
581 |
0.00 |
|
|
|
3 |
Σu |
4366 |
3967 |
209.26 |
|
|
|
4 |
Σu |
965 |
876 |
199.93 |
|
|
|
5 |
Πg |
195 |
178 |
0.00 |
|
|
|
5 |
Πg |
195 |
178 |
0.00 |
|
|
|
6 |
Πu |
229 |
208 |
395.45 |
|
|
|
6 |
Πu |
229 |
208 |
395.45 |
|
|
|
7 |
Πu |
164 |
149 |
37.56 |
|
|
|
7 |
Πu |
164 |
149 |
37.56 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5757.5 cm
-1
Scaled (by 0.9085) Zero Point Vibrational Energy (zpe) 5230.6 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.
Geometric Data calculated at HF/6-311G**
Point Group is D∞h
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Mg1 |
0.000 |
0.000 |
0.000 |
O2 |
0.000 |
0.000 |
1.757 |
O3 |
0.000 |
0.000 |
-1.757 |
H4 |
0.000 |
0.000 |
2.687 |
H5 |
0.000 |
0.000 |
-2.687 |
Atom - Atom Distances (Å)
|
Mg1 |
O2 |
O3 |
H4 |
H5 |
Mg1 | | 1.7566 | 1.7566 | 2.6866 | 2.6866 |
O2 | 1.7566 | | 3.5131 | 0.9301 | 4.4432 | O3 | 1.7566 | 3.5131 | | 4.4432 | 0.9301 | H4 | 2.6866 | 0.9301 | 4.4432 | | 5.3733 | H5 | 2.6866 | 4.4432 | 0.9301 | 5.3733 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Mg1 |
O2 |
H4 |
180.000 |
|
Mg1 |
O3 |
H5 |
180.000 |
O2 |
Mg1 |
O3 |
180.000 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Mg |
1.321 |
|
|
|
2 |
O |
-0.921 |
|
|
|
3 |
O |
-0.921 |
|
|
|
4 |
H |
0.261 |
|
|
|
5 |
H |
0.261 |
|
|
|
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 |
0.000 |
0.000 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-19.112 |
0.000 |
0.000 |
y |
0.000 |
-19.112 |
0.000 |
z |
0.000 |
0.000 |
-20.324 |
|
Traceless |
| x | y | z |
x |
0.606 |
0.000 |
0.000 |
y |
0.000 |
0.606 |
0.000 |
z |
0.000 |
0.000 |
-1.211 |
|
Polar |
3z2-r2 | -2.423 |
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 |
2.128 |
0.000 |
0.000 |
y |
0.000 |
2.128 |
0.000 |
z |
0.000 |
0.000 |
3.451 |
<r2> (average value of r
2) Å
2
<r2> |
75.994 |
(<r2>)1/2 |
8.717 |