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	hartrees
Energy at 0K	-711.828981
Energy at 298.15K	-711.828007
HF Energy	-711.828981
Nuclear repulsion energy

Atom	x (Å)	y (Å)	z (Å)
Ca1	0.000	0.000	0.527
C2	0.000	0.000	-1.757

	Ca1	C2
Ca1		2.2844
C2	2.2844

Number	Element	Mulliken	CHELPG	AIM	ESP
1	Ca	0.422
2	C	-0.422

	x	y	z	Total
	0.000	0.000	4.868	4.868
CHELPG
AIM
ESP

All results from a given calculation for CaC (Calcium monocarbide)

using model chemistry: wB97X-D/3-21G*

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
You are here: Calculated > Energy > Optimized > Energy

	x	y	z
x	18.745	0.000	0.000
y	0.000	41.498	-0.000
z	0.000	-0.000	30.455

<r²>	41.887
(<r²>)^1/2	6.472