Jump to
S2C1
Energy calculated at B2PLYP/6-31G
| hartrees |
Energy at 0K | -151.019800 |
Energy at 298.15K | -151.017901 |
HF Energy | -150.924446 |
Nuclear repulsion energy | 44.826866 |
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 B2PLYP/6-31G
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.000 |
-1.446 |
C2 |
0.000 |
0.000 |
-0.065 |
O3 |
0.000 |
0.000 |
1.134 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
O3 |
C1 | | 1.3811 | 2.5799 |
C2 | 1.3811 | | 1.1988 | O3 | 2.5799 | 1.1988 | |
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 B2PLYP/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.092 |
|
|
|
2 |
C |
0.204 |
|
|
|
3 |
O |
-0.296 |
|
|
|
Electric dipole moments
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 |
1.969 |
0.000 |
0.000 |
y |
0.000 |
1.969 |
0.000 |
z |
0.000 |
0.000 |
5.288 |
<r2> (average value of r
2) Å
2
<r2> |
34.206 |
(<r2>)1/2 |
5.849 |
Jump to
S1C1
Energy calculated at B2PLYP/6-31G
| hartrees |
Energy at 0K | -150.984909 |
Energy at 298.15K | -150.983146 |
HF Energy | -150.880151 |
Nuclear repulsion energy | 44.658317 |
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 B2PLYP/6-31G
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.000 |
-1.448 |
C2 |
0.000 |
0.000 |
-0.070 |
O3 |
0.000 |
0.000 |
1.139 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
O3 |
C1 | | 1.3779 | 2.5867 |
C2 | 1.3779 | | 1.2088 | O3 | 2.5867 | 1.2088 | |
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 B2PLYP/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.100 |
|
|
|
2 |
C |
0.158 |
|
|
|
3 |
O |
-0.258 |
|
|
|
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 |
0.758 |
0.758 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-14.035 |
0.000 |
0.000 |
y |
0.000 |
-17.397 |
0.000 |
z |
0.000 |
0.000 |
-22.563 |
|
Traceless |
| x | y | z |
x |
5.945 |
0.000 |
0.000 |
y |
0.000 |
0.902 |
0.000 |
z |
0.000 |
0.000 |
-6.847 |
|
Polar |
3z2-r2 | -13.694 |
x2-y2 | 3.362 |
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 |
1.871 |
0.000 |
0.000 |
y |
0.000 |
1.487 |
0.000 |
z |
0.000 |
0.000 |
5.175 |
<r2> (average value of r
2) Å
2
<r2> |
34.224 |
(<r2>)1/2 |
5.850 |