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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	-130.658171
Energy at 298.15K
HF Energy	-130.658171
Nuclear repulsion energy	47.509625

	hartrees
Energy at 0K	-130.658825
Energy at 298.15K	-130.658443
HF Energy	-130.658825
Nuclear repulsion energy	47.366719

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3479	3304	56.83
2	Σ	1726	1639	39.48
3	Σ	1285	1220	2.67
4	Π	615	584	14.78
4	Π	615	584	14.78
5	Π	377	358	43.88
5	Π	377	358	43.88

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.207
C2	0.000	0.000	0.076
N3	0.000	0.000	1.294
H4	0.000	0.000	-2.270

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: mPW1PW91/3-21G*

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		1.2832	2.5008	1.0629
C2	1.2832		1.2176	2.3461
N3	2.5008	1.2176		3.5637
H4	1.0629	2.3461	3.5637

	hartrees
Energy at 0K	-130.617453
Energy at 298.15K	-130.617065
HF Energy	-130.617453
Nuclear repulsion energy	46.970397

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3064	2909	9.10
2	A'	2100	1995	19.90
3	A'	1125	1068	46.82
4	A'	883	839	61.30
5	A'	503	477	29.42
6	A"	455	432	7.49

Atom	x (Å)	y (Å)
C1	0.036	-1.276
C2	0.000	0.089
N3	-0.181	1.261
H4	1.053	-1.702

	C1	C2	N3	H4
C1		1.3654	2.5469	1.1027
C2	1.3654		1.1866	2.0776
N3	2.5469	1.1866		3.2103
H4	1.1027	2.0776	3.2103

Number	Element	Mulliken
1	C	0.052
2	C	0.107
3	N	-0.485
4	H	0.326

	x	y	z	Total
	0.000	0.000	-3.105	3.105
CHELPG
AIM
ESP

<r²>	35.982
(<r²>)^1/2	5.999

Number	Element	Mulliken
1	C	-0.045
2	C	0.223
3	N	-0.433
4	H	0.255

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: mPW1PW91/3-21G*

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)