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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	-130.694195
Energy at 298.15K
HF Energy	-130.694195
Nuclear repulsion energy	47.775708

	hartrees
Energy at 0K	-130.694679
Energy at 298.15K
HF Energy	-130.694679
Nuclear repulsion energy	47.575651

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3357	3321	86.88
2	Σ	1835	1815	18.30
3	Σ	1274	1260	3.00
4	Π	437	433	0.94
4	Π	437	433	0.94
5	Π	73i	72i	49.71
5	Π	73i	72i	49.71

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.202
C2	0.000	0.000	0.081
N3	0.000	0.000	1.286
H4	0.000	0.000	-2.275

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: LSDA/cc-pVTZ

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		1.2825	2.4877	1.0736
C2	1.2825		1.2051	2.3561
N3	2.4877	1.2051		3.5612
H4	1.0736	2.3561	3.5612

	hartrees
Energy at 0K	-130.670984
Energy at 298.15K	-130.670402
HF Energy	-130.670984
Nuclear repulsion energy	47.267553

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3029	2996	0.77
2	A'	2059	2036	12.66
3	A'	1139	1126	11.28
4	A'	853	844	84.62
5	A'	462	457	25.42
6	A"	296	292	11.97

Atom	x (Å)	y (Å)
C1	0.178	-1.250
C2	0.000	0.085
N3	-0.329	1.224
H4	1.234	-1.572

	C1	C2	N3	H4
C1		1.3469	2.5251	1.1042
C2	1.3469		1.1852	2.0659
N3	2.5251	1.1852		3.2027
H4	1.1042	2.0659	3.2027

Number	Element	Mulliken
1	C	-0.150
2	C	0.032
3	N	-0.048
4	H	0.166

	x	y	z	Total
	0.000	0.000	-3.243	3.243
CHELPG
AIM
ESP

<r²>	35.928
(<r²>)^1/2	5.994

Number	Element	Mulliken
1	C	-0.166
2	C	0.001
3	N	0.000
4	H	0.165

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: LSDA/cc-pVTZ

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)