Jump to
S1C2
S1C3
Vibrational Frequencies calculated at BLYP/STO-3G
Geometric Data calculated at BLYP/STO-3G
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
S1C3
Energy calculated at BLYP/STO-3G
| hartrees |
Energy at 0K | -347.055072 |
Energy at 298.15K | -347.057138 |
HF Energy | -347.055072 |
Nuclear repulsion energy | 81.874841 |
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 BLYP/STO-3G
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A |
3392 |
3138 |
112.46 |
|
|
|
2 |
A |
922 |
853 |
1.24 |
|
|
|
3 |
A |
647 |
598 |
0.00 |
|
|
|
4 |
A |
159 |
147 |
1.42 |
|
|
|
5 |
A |
122 |
113 |
68.87 |
|
|
|
6 |
B |
3392 |
3138 |
131.48 |
|
|
|
7 |
B |
989 |
915 |
64.62 |
|
|
|
8 |
B |
913 |
845 |
60.41 |
|
|
|
9 |
B |
140 |
129 |
36.55 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5337.6 cm
-1
Scaled (by 0.9252) Zero Point Vibrational Energy (zpe) 4938.4 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 BLYP/STO-3G
Point Group is C2
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Mg1 |
0.000 |
0.000 |
0.023 |
O2 |
0.000 |
1.796 |
-0.098 |
O3 |
0.000 |
-1.796 |
-0.098 |
H4 |
0.703 |
2.033 |
0.646 |
H5 |
-0.703 |
-2.033 |
0.646 |
Atom - Atom Distances (Å)
|
Mg1 |
O2 |
O3 |
H4 |
H5 |
Mg1 | | 1.7996 | 1.7996 | 2.2396 | 2.2396 |
O2 | 1.7996 | | 3.5910 | 1.0509 | 3.9633 | O3 | 1.7996 | 3.5910 | | 3.9633 | 1.0509 | H4 | 2.2396 | 1.0509 | 3.9633 | | 4.3026 | H5 | 2.2396 | 3.9633 | 1.0509 | 4.3026 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Mg1 |
O2 |
H4 |
100.243 |
|
Mg1 |
O3 |
H5 |
100.243 |
O2 |
Mg1 |
O3 |
172.240 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Mg |
0.689 |
|
|
|
2 |
O |
-0.409 |
|
|
|
3 |
O |
-0.409 |
|
|
|
4 |
H |
0.064 |
|
|
|
5 |
H |
0.064 |
|
|
|
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 |
1.432 |
1.432 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-15.110 |
2.130 |
0.000 |
y |
2.130 |
-27.675 |
0.000 |
z |
0.000 |
0.000 |
-15.223 |
|
Traceless |
| x | y | z |
x |
6.339 |
2.130 |
0.000 |
y |
2.130 |
-12.509 |
0.000 |
z |
0.000 |
0.000 |
6.170 |
|
Polar |
3z2-r2 | 12.339 |
x2-y2 | 12.565 |
xy | 2.130 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.261 |
0.502 |
0.000 |
y |
0.502 |
3.817 |
0.000 |
z |
0.000 |
0.000 |
1.285 |
<r2> (average value of r
2) Å
2
<r2> |
73.911 |
(<r2>)1/2 |
8.597 |
Jump to
S1C1
S1C2
Energy calculated at BLYP/STO-3G
| hartrees |
Energy at 0K | -346.989348 |
Energy at 298.15K | |
HF Energy | -346.989348 |
Nuclear repulsion energy | 86.385669 |
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 BLYP/STO-3G
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 |
3796 |
3512 |
0.00 |
|
|
|
2 |
Σg |
795 |
736 |
0.00 |
|
|
|
3 |
Σu |
3793 |
3509 |
50.28 |
|
|
|
4 |
Σu |
1210 |
1119 |
191.52 |
|
|
|
5 |
Πg |
759i |
703i |
0.00 |
|
|
|
5 |
Πg |
759i |
703i |
0.00 |
|
|
|
6 |
Πu |
168 |
156 |
20.05 |
|
|
|
6 |
Πu |
168 |
156 |
20.05 |
|
|
|
7 |
Πu |
702i |
649i |
120.14 |
|
|
|
7 |
Πu |
702i |
649i |
120.14 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3503.3 cm
-1
Scaled (by 0.9252) Zero Point Vibrational Energy (zpe) 3241.3 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.
Geometric Data calculated at BLYP/STO-3G
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 |
1.666 |
O3 |
0.000 |
0.000 |
-1.666 |
H4 |
0.000 |
0.000 |
2.670 |
H5 |
0.000 |
0.000 |
-2.670 |
Atom - Atom Distances (Å)
|
Mg1 |
O2 |
O3 |
H4 |
H5 |
Mg1 | | 1.6661 | 1.6661 | 2.6703 | 2.6703 |
O2 | 1.6661 | | 3.3321 | 1.0043 | 4.3364 | O3 | 1.6661 | 3.3321 | | 4.3364 | 1.0043 | H4 | 2.6703 | 1.0043 | 4.3364 | | 5.3406 | H5 | 2.6703 | 4.3364 | 1.0043 | 5.3406 | |
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 BLYP/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Mg |
0.807 |
|
|
|
2 |
O |
-0.526 |
|
|
|
3 |
O |
-0.526 |
|
|
|
4 |
H |
0.123 |
|
|
|
5 |
H |
0.123 |
|
|
|
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 |
-15.676 |
0.000 |
0.000 |
y |
0.000 |
-15.676 |
0.000 |
z |
0.000 |
0.000 |
-18.089 |
|
Traceless |
| x | y | z |
x |
1.207 |
0.000 |
0.000 |
y |
0.000 |
1.207 |
0.000 |
z |
0.000 |
0.000 |
-2.413 |
|
Polar |
3z2-r2 | -4.827 |
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 |
0.365 |
0.000 |
0.000 |
y |
0.000 |
0.365 |
0.000 |
z |
0.000 |
0.000 |
4.563 |
<r2> (average value of r
2) Å
2
<r2> |
68.967 |
(<r2>)1/2 |
8.305 |