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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	-131.325228
Energy at 298.15K
HF Energy	-131.325228
Nuclear repulsion energy	47.353430

	hartrees
Energy at 0K	-131.325988
Energy at 298.15K	-131.324542
HF Energy	-131.325988
Nuclear repulsion energy	47.137399

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3492	3330	59.43
2	Σ	1683	1605	33.48
3	Σ	1280	1221	2.35
4	Π	420	400	0.00
4	Π	420	400	0.00
5	Π	96	92	60.14
5	Π	96	92	60.14

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.212
C2	0.000	0.000	0.074
N3	0.000	0.000	1.301
H4	0.000	0.000	-2.277

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: B1B95/6-31G

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		1.2862	2.5131	1.0649
C2	1.2862		1.2269	2.3512
N3	2.5131	1.2269		3.5780
H4	1.0649	2.3512	3.5780

	hartrees
Energy at 0K	-131.289918
Energy at 298.15K	-131.289357
HF Energy	-131.289918
Nuclear repulsion energy	46.780026

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3095	2952	12.04
2	A'	2064	1969	13.90
3	A'	1124	1072	35.74
4	A'	844	805	80.85
5	A'	430	410	21.77
6	A"	349	333	2.79

Atom	x (Å)	y (Å)
C1	0.328	-1.235
C2	0.000	0.094
N3	-0.483	1.186
H4	1.407	-1.456

	C1	C2	N3	H4
C1		1.3684	2.5530	1.1009
C2	1.3684		1.1942	2.0929
N3	2.5530	1.1942		3.2479
H4	1.1009	2.0929	3.2479

Number	Element	Mulliken
1	C	-0.019
2	C	-0.025
3	N	-0.246
4	H	0.290

	x	y	z	Total
	0.000	0.000	-3.351	3.351
CHELPG
AIM
ESP

<r²>	36.214
(<r²>)^1/2	6.018

Number	Element	Mulliken
1	C	-0.010
2	C	0.055
3	N	-0.232
4	H	0.187

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: B1B95/6-31G

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)