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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	-129.691348
Energy at 298.15K
HF Energy	-129.691348
Nuclear repulsion energy	46.117294

	hartrees
Energy at 0K	-129.691350
Energy at 298.15K	-129.689876
HF Energy	-129.691350
Nuclear repulsion energy	46.125899

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3634	3216	129.00
2	Σ	1532	1355	107.78
3	Σ	1203	1065	40.37
4	Π	407	360	0.23
4	Π	407	360	0.23
5	Π	140	123	20.02
5	Π	140	123	20.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.226
C2	0.000	0.000	0.049
N3	0.000	0.000	1.339
H4	0.000	0.000	-2.309

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: B3PW91/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		1.2745	2.5651	1.0835
C2	1.2745		1.2906	2.3579
N3	2.5651	1.2906		3.6485
H4	1.0835	2.3579	3.6485

	hartrees
Energy at 0K	-129.649676
Energy at 298.15K	-129.648967
HF Energy	-129.649676
Nuclear repulsion energy	45.521470

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3184	2817	4.43
2	A'	2044	1809	92.18
3	A'	1127	997	47.91
4	A'	924	818	1.31
5	A'	420	372	14.25
6	A"	310	275	1.28

Atom	x (Å)	y (Å)
C1	0.500	-1.226
C2	0.000	0.100
N3	-0.662	1.130
H4	1.637	-1.155

	C1	C2	N3	H4
C1		1.4170	2.6271	1.1388
C2	1.4170		1.2247	2.0626
N3	2.6271	1.2247		3.2418
H4	1.1388	2.0626	3.2418

Number	Element	Mulliken
1	C	-0.057
2	C	0.016
3	N	-0.103
4	H	0.144

	x	y	z	Total
	0.000	0.000	-2.501	2.501
CHELPG
AIM
ESP

<r²>	36.293
(<r²>)^1/2	6.024

Number	Element	Mulliken
1	C	-0.003
2	C	0.024
3	N	-0.113
4	H	0.092

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: B3PW91/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)