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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	-130.166323
Energy at 298.15K	-130.165895
HF Energy	-129.954634
Nuclear repulsion energy	47.338694

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3373	3142	11.71
2	A'	1803	1680	43.13
3	A'	1166	1086	19.50
4	A'	676	630	8.41
5	A'	457	425	5.32
6	A"	541	504	1.97

Atom	x (Å)	y (Å)
C1	-0.164	-1.229
C2	0.000	0.099
N3	0.084	1.275
H4	0.398	-2.144

	C1	C2	N3	H4
C1		1.3384	2.5170	1.0733
C2	1.3384		1.1794	2.2778
N3	2.5170	1.1794		3.4336
H4	1.0733	2.2778	3.4336

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: CID/3-21G

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	-130.164708
Energy at 298.15K
HF Energy	-129.956237
Nuclear repulsion energy	47.424563

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3462	3225	46.68
2	Σ	1507	1404	60.82
3	Σ	1286	1198	10.75
4	Π	552	514	1.73
4	Π	552	514	1.73
5	Π	169i	158i	52.74
5	Π	169i	158i	52.74

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.208
C2	0.000	0.000	0.082
N3	0.000	0.000	1.290
H4	0.000	0.000	-2.274

	C1	C2	N3	H4
C1		1.2902	2.4984	1.0654
C2	1.2902		1.2082	2.3556
N3	2.4984	1.2082		3.5638
H4	1.0654	2.3556	3.5638

	hartrees
Energy at 0K	-130.129855
Energy at 298.15K	-130.129434
HF Energy	-129.879838
Nuclear repulsion energy	46.604186

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3017	2811	24.22
2	A'	2280	2124	23.60
3	A'	1121	1044	86.50
4	A'	913	851	4.26
5	A'	460	429	21.01
6	A"	442	412	8.74

Atom	x (Å)	y (Å)
C1	-0.081	-1.305
C2	0.000	0.107
N3	-0.064	1.277
H4	0.933	-1.750

	C1	C2	N3	H4
C1		1.4150	2.5822	1.1070
C2	1.4150		1.1713	2.0784
N3	2.5822	1.1713		3.1867
H4	1.1070	2.0784	3.1867

Number	Element	Mulliken
1	C	0.029
2	C	0.081
3	N	-0.437
4	H	0.327

<r²>	36.193
(<r²>)^1/2	6.016

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: CID/3-21G

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)