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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	-131.006434
Energy at 298.15K	-131.005899
HF Energy	-130.680249
Nuclear repulsion energy	47.287025

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3435	3180	19.37
2	A'	1861	1723	51.94
3	A'	1189	1101	20.55
4	A'	678	627	22.31
5	A'	414	384	3.05
6	A"	458	424	2.93

Atom	x (Å)	y (Å)
C1	0.000	-1.240
C2	0.000	0.098
N3	-0.094	1.277
H4	0.656	-2.087

	C1	C2	N3	H4
C1		1.3376	2.5183	1.0721
C2	1.3376		1.1828	2.2816
N3	2.5183	1.1828		3.4469
H4	1.0721	2.2816	3.4469

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: CISD/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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	hartrees
Energy at 0K	-131.003693
Energy at 298.15K
HF Energy	-130.677975
Nuclear repulsion energy	47.413106

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3519	3258	64.21
2	Σ	1627	1506	70.53
3	Σ	1291	1195	13.89
4	Π	452	419	0.17
4	Π	452	419	0.17
5	Π	479i	444i	56.06
5	Π	479i	444i	56.06

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.211
C2	0.000	0.000	0.085
N3	0.000	0.000	1.289
H4	0.000	0.000	-2.276

	C1	C2	N3	H4
C1		1.2959	2.5000	1.0652
C2	1.2959		1.2041	2.3611
N3	2.5000	1.2041		3.5652
H4	1.0652	2.3611	3.5652

	hartrees
Energy at 0K	-130.975270
Energy at 298.15K	-130.974703
HF Energy	-130.616843
Nuclear repulsion energy	46.832242

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3147	2913	18.83
2	A'	2253	2086	28.01
3	A'	1091	1010	81.48
4	A'	1004	930	1.80
5	A'	424	393	20.67
6	A"	324	300	11.02

Atom	x (Å)	y (Å)
C1	-0.026	-1.301
C2	0.000	0.102
N3	-0.121	1.267
H4	1.007	-1.672

	C1	C2	N3	H4
C1		1.4035	2.5695	1.0979
C2	1.4035		1.1708	2.0398
N3	2.5695	1.1708		3.1476
H4	1.0979	2.0398	3.1476

Number	Element	Mulliken
1	C	-0.140
2	C	0.229
3	N	-0.391
4	H	0.301

<r²>	36.024
(<r²>)^1/2	6.002

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: CISD/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)