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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	-131.158061
Energy at 298.15K	-131.157459
HF Energy	-130.720684
Nuclear repulsion energy	47.279287

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3373	3195	20.69
2	A'	1855	1757	36.36
3	A'	1158	1097	11.14
4	A'	643	609	25.92
5	A'	388	368	3.30
6	A"	418	396	0.88

Atom	x (Å)	y (Å)
C1	0.064	-1.235
C2	0.000	0.095
N3	-0.162	1.272
H4	0.746	-2.061

	C1	C2	N3	H4
C1		1.3319	2.5169	1.0708
C2	1.3319		1.1875	2.2812
N3	2.5169	1.1875		3.4537
H4	1.0708	2.2812	3.4537

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: CCSD=FULL/TZVP

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	-131.155472
Energy at 298.15K
HF Energy	-130.718690
Nuclear repulsion energy	47.421817

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3462	3280	65.38
2	Σ	1671	1584	42.70
3	Σ	1245	1179	6.11
4	Π	409	387	0.12
4	Π	409	387	0.12
5	Π	541i	512i	55.32
5	Π	541i	512i	55.32

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.211
C2	0.000	0.000	0.086
N3	0.000	0.000	1.289
H4	0.000	0.000	-2.274

	C1	C2	N3	H4
C1		1.2964	2.5000	1.0632
C2	1.2964		1.2036	2.3596
N3	2.5000	1.2036		3.5633
H4	1.0632	2.3596	3.5633

	hartrees
Energy at 0K	-131.131332
Energy at 298.15K	-131.130741
HF Energy	-130.657597
Nuclear repulsion energy	46.887319

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3078	2916	15.94
2	A'	2160	2047	38.85
3	A'	1065	1009	65.35
4	A'	984	932	7.54
5	A'	411	389	17.89
6	A"	309	293	8.41

Atom	x (Å)	y (Å)
C1	0.052	-1.299
C2	0.000	0.101
N3	-0.203	1.254
H4	1.112	-1.590

	C1	C2	N3	H4
C1		1.4014	2.5656	1.0993
C2	1.4014		1.1702	2.0244
N3	2.5656	1.1702		3.1335
H4	1.0993	2.0244	3.1335

Number	Element	Mulliken
1	C	-0.170
2	C	0.007
3	N	-0.048
4	H	0.211

<r²>	36.220
(<r²>)^1/2	6.018

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: CCSD=FULL/TZVP

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)