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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	-128.948062
Energy at 298.15K
HF Energy	-128.948062
Nuclear repulsion energy	46.083436

	hartrees
Energy at 0K	-128.950358
Energy at 298.15K	-128.949003
HF Energy	-128.950358
Nuclear repulsion energy	46.105941

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3590	3215	149.68
2	Σ	1670	1496	108.09
3	Σ	1256	1125	9.38
4	Π	397	356	0.05
4	Π	397	356	0.05
5	Π	182	163	25.04
5	Π	182	163	25.04

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.228
C2	0.000	0.000	0.053
N3	0.000	0.000	1.338
H4	0.000	0.000	-2.315

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: LSDA/STO-3G

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		1.2811	2.5659	1.0873
C2	1.2811		1.2848	2.3683
N3	2.5659	1.2848		3.6531
H4	1.0873	2.3683	3.6531

	hartrees
Energy at 0K	-128.914899
Energy at 298.15K	-128.914151
HF Energy	-128.914899
Nuclear repulsion energy	45.602639

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3201	2866	0.31
2	A'	1972	1766	86.66
3	A'	1144	1024	18.17
4	A'	840	752	41.35
5	A'	438	392	13.89
6	A"	284	254	0.35

Atom	x (Å)	y (Å)
C1	0.752	-1.060
C2	0.000	0.098
N3	-0.911	0.947
H4	1.866	-0.853

	C1	C2	N3	H4
C1		1.3807	2.6070	1.1328
C2	1.3807		1.2458	2.0936
N3	2.6070	1.2458		3.3089
H4	1.1328	2.0936	3.3089

Number	Element	Mulliken
1	C	-0.067
2	C	0.017
3	N	-0.108
4	H	0.158

	x	y	z	Total
	0.000	0.000	-2.575	2.575
CHELPG
AIM
ESP

<r²>	36.272
(<r²>)^1/2	6.023

Number	Element	Mulliken
1	C	-0.040
2	C	0.023
3	N	-0.102
4	H	0.119

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: LSDA/STO-3G

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)