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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	-130.664108
Energy at 298.15K
HF Energy	-130.664108
Nuclear repulsion energy	46.970041

	hartrees
Energy at 0K	-130.664128
Energy at 298.15K	-130.663713
HF Energy	-130.664128
Nuclear repulsion energy	46.957664

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3391	3369	53.01
2	Σ	1732	1721	24.47
3	Σ	1241	1233	1.00
4	Π	605	602	15.12
4	Π	605	602	15.12
5	Π	368	366	39.31
5	Π	368	366	39.31

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.216
C2	0.000	0.000	0.073
N3	0.000	0.000	1.306
H4	0.000	0.000	-2.285

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: BLYP/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		1.2897	2.5225	1.0691
C2	1.2897		1.2328	2.3588
N3	2.5225	1.2328		3.5916
H4	1.0691	2.3588	3.5916

	hartrees
Energy at 0K	-130.634676
Energy at 298.15K	-130.634236
HF Energy	-130.634676
Nuclear repulsion energy	46.482282

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2946	2927	17.09
2	A'	1981	1968	18.67
3	A'	1093	1086	34.34
4	A'	864	858	64.65
5	A'	481	478	22.38
6	A"	426	424	5.64

Atom	x (Å)	y (Å)
C1	0.208	-1.269
C2	0.000	0.086
N3	-0.362	1.237
H4	1.281	-1.564

	C1	C2	N3	H4
C1		1.3713	2.5700	1.1121
C2	1.3713		1.2062	2.0892
N3	2.5700	1.2062		3.2473
H4	1.1121	2.0892	3.2473

Number	Element	Mulliken
1	C	0.078
2	C	0.118
3	N	-0.457
4	H	0.261

	x	y	z	Total
	0.000	0.000	-2.940	2.940
CHELPG
AIM
ESP

<r²>	36.375
(<r²>)^1/2	6.031

Number	Element	Mulliken
1	C	-0.051
2	C	0.232
3	N	-0.401
4	H	0.220

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: BLYP/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)