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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	-131.369222
Energy at 298.15K
HF Energy	-131.369222
Nuclear repulsion energy	47.437750

Atom	x (Å)	y (Å)
C1	0.029	-1.232
C2	0.000	0.098
N3	-0.118	1.272
H4	0.649	-2.105

	C1	C2	N3	H4
C1		1.3299	2.5081	1.0707
C2	1.3299		1.1801	2.2965
N3	2.5081	1.1801		3.4631
H4	1.0707	2.2965	3.4631

	hartrees
Energy at 0K	-131.368011
Energy at 298.15K
HF Energy	-131.368011
Nuclear repulsion energy	47.575557

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: M06-2X/6-31G(2df,p)

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	3473	3307	73.49
2	Σ	1724	1642	54.77
3	Σ	1257	1197	17.98
4	Π	468	445	0.66
4	Π	468	445	0.66
5	Π	337i	321i	43.17
5	Π	337i	321i	43.17

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.208
C2	0.000	0.000	0.088
N3	0.000	0.000	1.284
H4	0.000	0.000	-2.272

	C1	C2	N3	H4
C1		1.2964	2.4919	1.0638
C2	1.2964		1.1956	2.3602
N3	2.4919	1.1956		3.5558
H4	1.0638	2.3602	3.5558

	hartrees
Energy at 0K	-131.344522
Energy at 298.15K	-131.344016
HF Energy	-131.344522
Nuclear repulsion energy	47.089645

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3116	2968	7.15
2	A'	2188	2084	26.59
3	A'	1076	1025	64.09
4	A'	980	934	13.99
5	A'	465	443	21.36
6	A"	344	327	11.60

Atom	x (Å)	y (Å)
C1	-0.060	-1.289
C2	0.000	0.098
N3	-0.087	1.263
H4	0.964	-1.693

	C1	C2	N3	H4
C1		1.3881	2.5517	1.1008
C2	1.3881		1.1679	2.0342
N3	2.5517	1.1679		3.1371
H4	1.1008	2.0342	3.1371

Number	Element	Mulliken
1	C	-0.238
2	C	0.262
3	N	-0.295
4	H	0.271

	x	y	z	Total
	0.000	0.000	-3.443	3.443
CHELPG
AIM
ESP

<r²>	35.674
(<r²>)^1/2	5.973

Number	Element	Mulliken
1	C	-0.225
2	C	0.258
3	N	-0.236
4	H	0.204

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: M06-2X/6-31G(2df,p)

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)