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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	-131.369469
Energy at 298.15K	-131.368846
HF Energy	-131.214358
Nuclear repulsion energy	47.581157

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3387	3237	33.59
2	A'	1860	1778	23.62
3	A'	1196	1143	13.59
4	A'	528	505	27.02
5	A'	396	379	14.34
6	A"	459	439	1.82

Atom	x (Å)	y (Å)
C1	0.023	-1.222
C2	0.000	0.091
N3	-0.103	1.273
H4	0.587	-2.126

	C1	C2	N3	H4
C1		1.3134	2.4975	1.0656
C2	1.3134		1.1856	2.2936
N3	2.4975	1.1856		3.4678
H4	1.0656	2.2936	3.4678

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: B2PLYP=FULL/cc-pVTZ

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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	hartrees
Energy at 0K	-131.368576
Energy at 298.15K
HF Energy	-131.213796
Nuclear repulsion energy	47.683355

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3458	3305	70.41
2	Σ	1717	1641	32.81
3	Σ	1267	1211	9.90
4	Π	457	436	0.31
4	Π	457	436	0.31
5	Π	319i	305i	48.70
5	Π	319i	305i	48.70

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.203
C2	0.000	0.000	0.085
N3	0.000	0.000	1.282
H4	0.000	0.000	-2.263

	C1	C2	N3	H4
C1		1.2878	2.4856	1.0598
C2	1.2878		1.1977	2.3477
N3	2.4856	1.1977		3.5454
H4	1.0598	2.3477	3.5454

	hartrees
Energy at 0K	-131.349937
Energy at 298.15K	-131.349397
HF Energy	-131.179389
Nuclear repulsion energy	47.094119

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3100	2963	5.36
2	A'	2083	1991	25.98
3	A'	1084	1036	44.05
4	A'	960	917	36.30
5	A'	452	432	21.94
6	A"	322	308	11.92

Atom	x (Å)	y (Å)
C1	0.062	-1.280
C2	0.000	0.092
N3	-0.210	1.251
H4	1.097	-1.631

	C1	C2	N3	H4
C1		1.3727	2.5458	1.0928
C2	1.3727		1.1787	2.0421
N3	2.5458	1.1787		3.1648
H4	1.0928	2.0421	3.1648

Number	Element	Mulliken
1	C	-0.160
2	C	0.031
3	N	-0.062
4	H	0.192

<r²>	35.862
(<r²>)^1/2	5.988

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: B2PLYP=FULL/cc-pVTZ

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)