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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	-130.537456
Energy at 298.15K
HF Energy	-130.537456
Nuclear repulsion energy	47.510903

	hartrees
Energy at 0K	-130.538704
Energy at 298.15K	-130.538328
HF Energy	-130.538704
Nuclear repulsion energy	47.338743

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3474	3334	57.67
2	Σ	1730	1661	39.23
3	Σ	1285	1234	2.61
4	Π	615	590	15.09
4	Π	615	590	15.09
5	Π	380	365	43.81
5	Π	380	365	43.81

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.208
C2	0.000	0.000	0.076
N3	0.000	0.000	1.294
H4	0.000	0.000	-2.272

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: PBE1PBE/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		1.2837	2.5021	1.0641
C2	1.2837		1.2184	2.3478
N3	2.5021	1.2184		3.5662
H4	1.0641	2.3478	3.5662

	hartrees
Energy at 0K	-130.497342
Energy at 298.15K	-130.496952
HF Energy	-130.497342
Nuclear repulsion energy	46.937353

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3055	2932	8.91
2	A'	2099	2014	19.87
3	A'	1125	1079	45.22
4	A'	880	845	62.65
5	A'	502	482	29.36
6	A"	454	436	7.48

Atom	x (Å)	y (Å)
C1	0.041	-1.277
C2	0.000	0.088
N3	-0.187	1.261
H4	1.061	-1.699

	C1	C2	N3	H4
C1		1.3659	2.5484	1.1044
C2	1.3659		1.1877	2.0790
N3	2.5484	1.1877		3.2129
H4	1.1044	2.0790	3.2129

Number	Element	Mulliken
1	C	0.051
2	C	0.108
3	N	-0.484
4	H	0.326

	x	y	z	Total
	0.000	0.000	-3.097	3.097
CHELPG
AIM
ESP

<r²>	36.027
(<r²>)^1/2	6.002

Number	Element	Mulliken
1	C	-0.045
2	C	0.223
3	N	-0.432
4	H	0.255

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: PBE1PBE/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)