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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	-131.046189
Energy at 298.15K	-131.045596
HF Energy	-130.680274
Nuclear repulsion energy	46.913535

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3370	3182	17.41
2	A'	1858	1755	37.54
3	A'	1165	1100	11.23
4	A'	666	629	29.32
5	A'	393	371	2.98
6	A"	425	401	1.87

Atom	x (Å)	y (Å)
C1	0.051	-1.245
C2	0.000	0.094
N3	-0.149	1.283
H4	0.738	-2.075

	C1	C2	N3	H4
C1		1.3402	2.5368	1.0771
C2	1.3402		1.1989	2.2911
N3	2.5368	1.1989		3.4738
H4	1.0771	2.2911	3.4738

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: CCSD/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	-131.043281
Energy at 298.15K
HF Energy	-130.677885
Nuclear repulsion energy	47.062339

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3452	3260	61.14
2	Σ	1680	1586	47.00
3	Σ	1252	1182	6.62
4	Π	424	400	0.07
4	Π	424	400	0.07
5	Π	513i	485i	56.01
5	Π	513i	485i	56.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.219
C2	0.000	0.000	0.085
N3	0.000	0.000	1.300
H4	0.000	0.000	-2.289

	C1	C2	N3	H4
C1		1.3037	2.5189	1.0701
C2	1.3037		1.2152	2.3739
N3	2.5189	1.2152		3.5890
H4	1.0701	2.3739	3.5890

	hartrees
Energy at 0K	-131.017766
Energy at 298.15K	-131.017149
HF Energy	-130.615168
Nuclear repulsion energy	46.534124

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3059	2889	24.20
2	A'	2155	2035	35.28
3	A'	1069	1009	73.48
4	A'	984	930	2.12
5	A'	404	381	17.12
6	A"	303	286	8.67

Atom	x (Å)	y (Å)
C1	0.059	-1.306
C2	0.000	0.100
N3	-0.211	1.263
H4	1.122	-1.610

	C1	C2	N3	H4
C1		1.4076	2.5836	1.1051
C2	1.4076		1.1821	2.0450
N3	2.5836	1.1821		3.1671
H4	1.1051	2.0450	3.1671

Number	Element	Mulliken
1	C	-0.143
2	C	0.223
3	N	-0.372
4	H	0.292

<r²>	36.410
(<r²>)^1/2	6.034

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: CCSD/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)