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

	hartrees
Energy at 0K	-130.534581
Energy at 298.15K
HF Energy	-130.534581
Nuclear repulsion energy	47.097916

	hartrees
Energy at 0K	-130.536266
Energy at 298.15K	-130.535835
HF Energy	-130.536266
Nuclear repulsion energy	46.953751

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3396	3238	53.99
2	Σ	1754	1672	27.89
3	Σ	1245	1187	1.57
4	Π	606	577	14.44
4	Π	606	577	14.44
5	Π	360	343	42.16
5	Π	360	343	42.16

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.217
C2	0.000	0.000	0.075
N3	0.000	0.000	1.306
H4	0.000	0.000	-2.288

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: PBEPBE/3-21G*

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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	C1	C2	N3	H4
C1		1.2927	2.5227	1.0712
C2	1.2927		1.2301	2.3638
N3	2.5227	1.2301		3.5939
H4	1.0712	2.3638	3.5939

	hartrees
Energy at 0K	-130.501887
Energy at 298.15K	-130.501446
HF Energy	-130.501887
Nuclear repulsion energy	46.493639

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2961	2824	13.05
2	A'	1994	1901	18.45
3	A'	1103	1052	28.03
4	A'	852	813	74.58
5	A'	485	462	23.93
6	A"	424	404	5.76

Atom	x (Å)	y (Å)
C1	0.219	-1.265
C2	0.000	0.085
N3	-0.372	1.234
H4	1.293	-1.558

	C1	C2	N3	H4
C1		1.3679	2.5681	1.1137
C2	1.3679		1.2076	2.0911
N3	2.5681	1.2076		3.2510
H4	1.1137	2.0911	3.2510

Number	Element	Mulliken
1	C	0.061
2	C	0.118
3	N	-0.472
4	H	0.293

	x	y	z	Total
	0.000	0.000	-2.995	2.995
CHELPG
AIM
ESP

<r²>	36.403
(<r²>)^1/2	6.034

Number	Element	Mulliken
1	C	-0.069
2	C	0.240
3	N	-0.414
4	H	0.243

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: PBEPBE/3-21G*

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)