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Energy calculated at MP2=FULL/6-311G**
| hartrees |
Energy at 0K | -692.105924 |
Energy at 298.15K | -692.105292 |
HF Energy | -691.496665 |
Nuclear repulsion energy | 60.571560 |
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 MP2=FULL/6-311G**
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
K1 |
0.000 |
0.000 |
1.315 |
C2 |
0.000 |
0.000 |
-1.284 |
N3 |
0.000 |
0.000 |
-2.469 |
Atom - Atom Distances (Å)
|
K1 |
C2 |
N3 |
K1 | | 2.5984 | 3.7835 |
C2 | 2.5984 | | 1.1852 | N3 | 3.7835 | 1.1852 | |
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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