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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	³A^"
1	2	no	C*V	³Σ
2	1	yes	CS	¹A^'

	hartrees
Energy at 0K	-131.282837
Energy at 298.15K
HF Energy	-131.282837
Nuclear repulsion energy	47.260814

Atom	x (Å)	y (Å)
C1	0.073	-1.222
C2	0.000	0.087
N3	-0.152	1.279
H4	0.624	-2.141

	C1	C2	N3	H4
C1		1.3113	2.5116	1.0716
C2	1.3113		1.2019	2.3141
N3	2.5116	1.2019		3.5074
H4	1.0716	2.3141	3.5074

	hartrees
Energy at 0K	-131.282254
Energy at 298.15K
HF Energy	-131.282254
Nuclear repulsion energy	47.313464

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: HSEh1PBE/6-31+G**

States and conformations

State 1 (³A^") , Conformer 1 (CS)

State 1 (³Σ) , Conformer 2 (C*V)

State 2 (¹A^') , Conformer 1 (CS)

State 2 () , Conformer 2 ()

	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
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Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.211
C2	0.000	0.000	0.083
N3	0.000	0.000	1.293
H4	0.000	0.000	-2.279

	C1	C2	N3	H4
C1		1.2941	2.5045	1.0675
C2	1.2941		1.2104	2.3617
N3	2.5045	1.2104		3.5720
H4	1.0675	2.3617	3.5720

	hartrees
Energy at 0K	-131.250189
Energy at 298.15K
HF Energy	-131.250189
Nuclear repulsion energy	46.969476

Atom	x (Å)	y (Å)
C1	0.131	-1.277
C2	0.000	0.092
N3	-0.283	1.240
H4	1.192	-1.571

	C1	C2	N3	H4
C1		1.3752	2.5507	1.1004
C2	1.3752		1.1822	2.0462
N3	2.5507	1.1822		3.1746
H4	1.1004	2.0462	3.1746

Number	Element	Mulliken
1	C	0.322
2	C	-0.129
3	N	-0.455
4	H	0.262

	x	y	z	Total
	0.000	0.000	-3.372	3.372
CHELPG
AIM
ESP

<r²>	36.277
(<r²>)^1/2	6.023

Number	Element	Mulliken
1	C	-0.141
2	C	0.302
3	N	-0.341
4	H	0.180

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: HSEh1PBE/6-31+G**

States and conformations

State 1 (3A") , Conformer 1 (CS)

State 1 (3Σ) , Conformer 2 (C*V)

State 2 (1A') , Conformer 1 (CS)

State 2 () , Conformer 2 ()

State 1 (³A^") , Conformer 1 (CS)

State 1 (³Σ) , Conformer 2 (C*V)

State 2 (¹A^') , Conformer 1 (CS)