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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	-130.698451
Energy at 298.15K
HF Energy	-130.698451
Nuclear repulsion energy	47.334599

	hartrees
Energy at 0K	-130.698523
Energy at 298.15K	-130.698168
HF Energy	-130.698523
Nuclear repulsion energy	47.330455

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3463	3331	57.80
2	Σ	1723	1658	32.79
3	Σ	1282	1233	1.81
4	Π	617	593	16.56
4	Π	617	593	16.56
5	Π	390	375	40.60
5	Π	390	375	40.60

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.207
C2	0.000	0.000	0.074
N3	0.000	0.000	1.295
H4	0.000	0.000	-2.270

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: B3LYP/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		1.2810	2.5024	1.0630
C2	1.2810		1.2214	2.3440
N3	2.5024	1.2214		3.5654
H4	1.0630	2.3440	3.5654

	hartrees
Energy at 0K	-130.664270
Energy at 298.15K	-130.663875
HF Energy	-130.664270
Nuclear repulsion energy	46.901403

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3037	2922	11.54
2	A'	2076	1997	19.30
3	A'	1118	1075	46.48
4	A'	885	851	58.50
5	A'	498	479	26.69
6	A"	451	434	7.23

Atom	x (Å)	y (Å)
C1	0.057	-1.277
C2	0.000	0.088
N3	-0.203	1.260
H4	1.082	-1.687

	C1	C2	N3	H4
C1		1.3669	2.5505	1.1036
C2	1.3669		1.1889	2.0787
N3	2.5505	1.1889		3.2145
H4	1.1036	2.0787	3.2145

Number	Element	Mulliken
1	C	0.069
2	C	0.108
3	N	-0.468
4	H	0.291

	x	y	z	Total
	0.000	0.000	-3.034	3.034
CHELPG
AIM
ESP

<r²>	35.997
(<r²>)^1/2	6.000

Number	Element	Mulliken
1	C	-0.033
2	C	0.217
3	N	-0.416
4	H	0.232

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: B3LYP/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)