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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	D*H	³Σ_g
2	1	yes	D*H	¹Σ_g

	hartrees
Energy at 0K	-147.148836
Energy at 298.15K	-147.148510
HF Energy	-146.734192
Nuclear repulsion energy	45.922576

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ_g	1222	1176
2	Σ_u	1408	1355
3	Π_u	402	387
3	Π_u	402	387

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
N2	0.000	0.000	1.250
N3	0.000	0.000	-1.250

	C1	N2	N3
C1		1.2500	1.2500
N2	1.2500		2.5000
N3	1.2500	2.5000

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: CCSD(T)/aug-cc-pVDZ

States and conformations

State 1 (³Σ_g)

State 2 (¹Σ_g)

	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

	hartrees
Energy at 0K	-147.099139
Energy at 298.15K	-147.098805
HF Energy	-146.629182
Nuclear repulsion energy	45.970161

	C1	N2	N3
C1		1.2487	1.2487
N2	1.2487		2.4974
N3	1.2487	2.4974

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: CCSD(T)/aug-cc-pVDZ

States and conformations

State 1 (3Σg)

State 2 (1Σg)

State 1 (³Σ_g)

State 2 (¹Σ_g)