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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	-130.549830
Energy at 298.15K
HF Energy	-130.549830
Nuclear repulsion energy	47.527174

	hartrees
Energy at 0K	-130.551121
Energy at 298.15K	-130.550736
HF Energy	-130.551121
Nuclear repulsion energy	47.356125

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3474	3335	57.33
2	Σ	1735	1665	39.19
3	Σ	1286	1234	2.61
4	Π	615	590	14.62
4	Π	615	590	14.62
5	Π	375	360	43.64
5	Π	375	360	43.64

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.207
C2	0.000	0.000	0.076
N3	0.000	0.000	1.294
H4	0.000	0.000	-2.271

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: HSEh1PBE/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		1.2835	2.5012	1.0637
C2	1.2835		1.2178	2.3472
N3	2.5012	1.2178		3.5650
H4	1.0637	2.3472	3.5650

	hartrees
Energy at 0K	-130.509632
Energy at 298.15K	-130.509243
HF Energy	-130.509632
Nuclear repulsion energy	46.961102

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3061	2938	8.86
2	A'	2099	2015	19.89
3	A'	1127	1082	43.90
4	A'	879	844	64.59
5	A'	503	483	29.24
6	A"	454	436	7.63

Atom	x (Å)	y (Å)
C1	0.039	-1.276
C2	0.000	0.088
N3	-0.185	1.261
H4	1.057	-1.703

	C1	C2	N3	H4
C1		1.3646	2.5468	1.1036
C2	1.3646		1.1874	2.0798
N3	2.5468	1.1874		3.2137
H4	1.1036	2.0798	3.2137

Number	Element	Mulliken
1	C	0.053
2	C	0.104
3	N	-0.480
4	H	0.323

	x	y	z	Total
	0.000	0.000	-3.095	3.095
CHELPG
AIM
ESP

<r²>	36.003
(<r²>)^1/2	6.000

Number	Element	Mulliken
1	C	-0.044
2	C	0.220
3	N	-0.430
4	H	0.254

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: HSEh1PBE/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)