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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	-130.699852
Energy at 298.15K
HF Energy	-130.699852
Nuclear repulsion energy	47.571748

	hartrees
Energy at 0K	-130.706943
Energy at 298.15K	-130.706469
HF Energy	-130.706943
Nuclear repulsion energy	47.149647

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3453	3335	52.54
2	Σ	1707	1648	39.07
3	Σ	1257	1213	2.37
4	Π	596	575	11.04
4	Π	596	575	11.04
5	Π	345	333	46.98
5	Π	345	333	46.98

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.213
C2	0.000	0.000	0.076
N3	0.000	0.000	1.300
H4	0.000	0.000	-2.277

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: TPSSh/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		1.2888	2.5129	1.0645
C2	1.2888		1.2241	2.3533
N3	2.5129	1.2241		3.5774
H4	1.0645	2.3533	3.5774

	hartrees
Energy at 0K	-130.668717
Energy at 298.15K	-130.668304
HF Energy	-130.668717
Nuclear repulsion energy	46.683355

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3010	2907	16.69
2	A'	2041	1971	22.22
3	A'	1104	1067	52.83
4	A'	894	863	48.30
5	A'	492	475	26.95
6	A"	437	422	5.92

Atom	x (Å)	y (Å)
C1	0.134	-1.278
C2	0.000	0.089
N3	-0.284	1.250
H4	1.187	-1.617

	C1	C2	N3	H4
C1		1.3731	2.5623	1.1064
C2	1.3731		1.1956	2.0782
N3	2.5623	1.1956		3.2227
H4	1.1064	2.0782	3.2227

Number	Element	Mulliken
1	C	0.048
2	C	0.115
3	N	-0.485
4	H	0.322

	x	y	z	Total
	0.000	0.000	-3.078	3.078
CHELPG
AIM
ESP

<r²>	36.216
(<r²>)^1/2	6.018

Number	Element	Mulliken
1	C	-0.047
2	C	0.232
3	N	-0.430
4	H	0.244

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: TPSSh/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)