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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	³A^"
1	2	no	C*V	³Σ
2	1	yes	CS	¹A^'

	hartrees
Energy at 0K	-131.396212
Energy at 298.15K
HF Energy	-131.396212
Nuclear repulsion energy	47.450625

Atom	x (Å)	y (Å)
C1	0.004	-1.233
C2	0.000	0.099
N3	-0.092	1.273
H4	0.617	-2.112

	C1	C2	N3	H4
C1		1.3323	2.5081	1.0717
C2	1.3323		1.1776	2.2959
N3	2.5081	1.1776		3.4588
H4	1.0717	2.2959	3.4588

	hartrees
Energy at 0K	-131.394758
Energy at 298.15K
HF Energy	-131.394758
Nuclear repulsion energy	47.582762

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: M06-2X/6-311G**

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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Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3445	3445	75.24
2	Σ	1726	1726	40.36
3	Σ	1243	1243	16.17
4	Π	459	459	0.46
4	Π	459	459	0.46
5	Π	357i	357i	44.56
5	Π	357i	357i	44.56

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.209
C2	0.000	0.000	0.091
N3	0.000	0.000	1.283
H4	0.000	0.000	-2.274

	C1	C2	N3	H4
C1		1.2998	2.4920	1.0650
C2	1.2998		1.1922	2.3648
N3	2.4920	1.1922		3.5570
H4	1.0650	2.3648	3.5570

	hartrees
Energy at 0K	-131.370504
Energy at 298.15K	-131.369981
HF Energy	-131.370504
Nuclear repulsion energy	47.125956

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3100	3100	5.12
2	A'	2183	2183	26.20
3	A'	1071	1071	63.86
4	A'	980	980	14.77
5	A'	454	454	23.00
6	A"	334	334	9.50

Atom	x (Å)	y (Å)
C1	-0.037	-1.290
C2	0.000	0.099
N3	-0.110	1.260
H4	0.993	-1.674

	C1	C2	N3	H4
C1		1.3893	2.5503	1.0990
C2	1.3893		1.1657	2.0322
N3	2.5503	1.1657		3.1343
H4	1.0990	2.0322	3.1343

Number	Element	Mulliken
1	C	0.009
2	C	0.043
3	N	-0.252
4	H	0.199

	x	y	z	Total
	0.000	0.000	-3.448	3.448
CHELPG
AIM
ESP

<r²>	35.952
(<r²>)^1/2	5.996

Number	Element	Mulliken
1	C	-0.026
2	C	0.082
3	N	-0.231
4	H	0.175

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: M06-2X/6-311G**

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)