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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	-25.340876
Energy at 298.15K	-25.340569
HF Energy	-25.340876
Nuclear repulsion energy	22.189664

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1249	1206	0.00
2	Σ_u	1543	1490	179.05
3	Π_u	415	401	13.60
3	Π_u	415	401	13.60

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
N2	0.000	0.000	1.252
N3	0.000	0.000	-1.252

	C1	N2	N3
C1		1.2520	1.2520
N2	1.2520		2.5040
N3	1.2520	2.5040

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: B3LYP/CEP-31G*

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	-25.285873
Energy at 298.15K	-25.285575
HF Energy	-25.285873
Nuclear repulsion energy	22.266244

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1285	1241	0.00
2	Σ_u	1822	1760	55.19
3	Π_u	531	513	5.65
3	Π_u	325	314	26.63

Number	Element	Mulliken
1	C	-0.504
2	N	0.252
3	N	0.252

<r²>	26.379
(<r²>)^1/2	5.136

	C1	N2	N3
C1		1.2477	1.2477
N2	1.2477		2.4954
N3	1.2477	2.4954

Number	Element	Mulliken
1	C	-0.484
2	N	0.242
3	N	0.242

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: B3LYP/CEP-31G*

States and conformations

State 1 (3Σg)

State 2 (1Σg)

State 1 (³Σ_g)

State 2 (¹Σ_g)