Jump to
S2C1
Energy calculated at M06-2X/aug-cc-pVDZ
| hartrees |
Energy at 0K | -151.228965 |
Energy at 298.15K | -151.227464 |
HF Energy | -151.228965 |
Nuclear repulsion energy | 45.867993 |
The energy at 298.15K was derived from the energy at 0K
and an integrated heat capacity that used the calculated vibrational frequencies.
Geometric Data calculated at M06-2X/aug-cc-pVDZ
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.000 |
-1.421 |
C2 |
0.000 |
0.000 |
-0.055 |
O3 |
0.000 |
0.000 |
1.107 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
O3 |
C1 | | 1.3662 | 2.5274 |
C2 | 1.3662 | | 1.1612 | O3 | 2.5274 | 1.1612 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
O3 |
180.000 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.195 |
|
|
|
2 |
C |
0.346 |
|
|
|
3 |
O |
-0.151 |
|
|
|
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 |
1.230 |
1.230 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-16.087 |
0.000 |
0.000 |
y |
0.000 |
-16.087 |
0.000 |
z |
0.000 |
0.000 |
-22.276 |
|
Traceless |
| x | y | z |
x |
3.095 |
0.000 |
0.000 |
y |
0.000 |
3.095 |
0.000 |
z |
0.000 |
0.000 |
-6.189 |
|
Polar |
3z2-r2 | -12.378 |
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 |
3.018 |
0.000 |
0.001 |
y |
0.000 |
3.018 |
-0.000 |
z |
0.001 |
-0.000 |
5.676 |
<r2> (average value of r
2) Å
2
<r2> |
33.263 |
(<r2>)1/2 |
5.767 |
Jump to
S1C1
Energy calculated at M06-2X/aug-cc-pVDZ
| hartrees |
Energy at 0K | -151.187080 |
Energy at 298.15K | -151.185533 |
HF Energy | -151.187080 |
Nuclear repulsion energy | 45.735387 |
The energy at 298.15K was derived from the energy at 0K
and an integrated heat capacity that used the calculated vibrational frequencies.
Geometric Data calculated at M06-2X/aug-cc-pVDZ
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.000 |
-1.425 |
C2 |
0.000 |
0.000 |
-0.055 |
O3 |
0.000 |
0.000 |
1.110 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
O3 |
C1 | | 1.3694 | 2.5344 |
C2 | 1.3694 | | 1.1651 | O3 | 2.5344 | 1.1651 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
O3 |
180.000 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.172 |
|
|
|
2 |
C |
0.327 |
|
|
|
3 |
O |
-0.155 |
|
|
|
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 |
1.008 |
1.008 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-17.946 |
0.000 |
0.000 |
y |
0.000 |
-14.409 |
0.000 |
z |
0.000 |
0.000 |
-22.047 |
|
Traceless |
| x | y | z |
x |
0.282 |
0.000 |
0.000 |
y |
0.000 |
5.587 |
0.000 |
z |
0.000 |
0.000 |
-5.869 |
|
Polar |
3z2-r2 | -11.738 |
x2-y2 | -3.537 |
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 |
2.916 |
0.000 |
0.000 |
y |
0.000 |
2.767 |
0.000 |
z |
0.000 |
0.000 |
5.621 |
<r2> (average value of r
2) Å
2
<r2> |
33.375 |
(<r2>)1/2 |
5.777 |