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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	-130.638047
Energy at 298.15K
HF Energy	-130.638047
Nuclear repulsion energy	47.479364

	hartrees
Energy at 0K	-130.638332
Energy at 298.15K	-130.638001
HF Energy	-130.638332
Nuclear repulsion energy	47.445821

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3481	3330	58.66
2	Σ	1708	1634	37.44
3	Σ	1292	1236	2.27
4	Π	618	592	18.26
4	Π	618	592	18.26
5	Π	398	381	42.11
5	Π	398	381	42.11

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.204
C2	0.000	0.000	0.074
N3	0.000	0.000	1.292
H4	0.000	0.000	-2.266

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: B1B95/3-21G

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		1.2785	2.4961	1.0620
C2	1.2785		1.2176	2.3405
N3	2.4961	1.2176		3.5581
H4	1.0620	2.3405	3.5581

	hartrees
Energy at 0K	-130.601945
Energy at 298.15K	-130.601554
HF Energy	-130.601945
Nuclear repulsion energy	47.016805

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3051	2919	10.05
2	A'	2102	2011	19.78
3	A'	1122	1073	48.12
4	A'	881	843	56.50
5	A'	498	477	28.71
6	A"	452	433	7.32

Atom	x (Å)	y (Å)
C1	0.050	-1.275
C2	0.000	0.089
N3	-0.196	1.257
H4	1.074	-1.684

	C1	C2	N3	H4
C1		1.3652	2.5446	1.1025
C2	1.3652		1.1847	2.0726
N3	2.5446	1.1847		3.2036
H4	1.1025	2.0726	3.2036

Number	Element	Mulliken
1	C	0.045
2	C	0.114
3	N	-0.475
4	H	0.315

	x	y	z	Total
	0.000	0.000	-3.071	3.071
CHELPG
AIM
ESP

<r²>	35.864
(<r²>)^1/2	5.989

Number	Element	Mulliken
1	C	-0.042
2	C	0.216
3	N	-0.422
4	H	0.247

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: B1B95/3-21G

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)