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S1C2
S1C3
Energy calculated at MP3=FULL/3-21G*
| hartrees |
Energy at 0K | -688.157042 |
Energy at 298.15K | -688.156349 |
HF Energy | -687.956273 |
Nuclear repulsion energy | 60.036240 |
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 MP3=FULL/3-21G*
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
K1 |
0.000 |
0.000 |
1.334 |
C2 |
0.000 |
0.000 |
-1.316 |
N3 |
0.000 |
0.000 |
-2.493 |
Atom - Atom Distances (Å)
|
K1 |
C2 |
N3 |
K1 | | 2.6500 | 3.8271 |
C2 | 2.6500 | | 1.1771 | N3 | 3.8271 | 1.1771 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
K1 |
C2 |
N3 |
180.000 |
|
K1 |
N3 |
C2 |
0.000 |
C2 |
K1 |
N3 |
0.000 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
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S1C1
S1C3
Energy calculated at MP3=FULL/3-21G*
| hartrees |
Energy at 0K | -688.162286 |
Energy at 298.15K | |
HF Energy | -687.968414 |
Nuclear repulsion energy | 63.921785 |
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 MP3=FULL/3-21G*
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
K1 |
0.000 |
0.000 |
1.221 |
C2 |
0.000 |
0.000 |
-2.423 |
N3 |
0.000 |
0.000 |
-1.237 |
Atom - Atom Distances (Å)
|
K1 |
C2 |
N3 |
K1 | | 3.6443 | 2.4577 |
C2 | 3.6443 | | 1.1865 | N3 | 2.4577 | 1.1865 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
K1 |
C2 |
N3 |
0.000 |
|
K1 |
N3 |
C2 |
180.000 |
C2 |
K1 |
N3 |
0.000 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
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S1C1
S1C2
Energy calculated at MP3=FULL/3-21G*
| hartrees |
Energy at 0K | -688.167444 |
Energy at 298.15K | -688.167283 |
HF Energy | -687.968065 |
Nuclear repulsion energy | 67.491209 |
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 MP3=FULL/3-21G*
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
K1 |
0.000 |
1.066 |
0.000 |
C2 |
0.625 |
-1.695 |
0.000 |
N3 |
-0.536 |
-1.440 |
0.000 |
Atom - Atom Distances (Å)
|
K1 |
C2 |
N3 |
K1 | | 2.8301 | 2.5624 |
C2 | 2.8301 | | 1.1880 | N3 | 2.5624 | 1.1880 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
K1 |
C2 |
N3 |
64.876 |
|
K1 |
N3 |
C2 |
90.306 |
C2 |
K1 |
N3 |
24.819 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability