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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	-131.040161
Energy at 298.15K	-131.039678
HF Energy	-130.690283
Nuclear repulsion energy	47.059582

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3348	3203	19.59
2	A'	1945	1861	39.40
3	A'	1123	1074	31.60
4	A'	727	696	13.13
5	A'	419	401	2.68
6	A"	480	460	3.41

Atom	x (Å)	y (Å)
C1	-0.115	-1.250
C2	0.000	0.110
N3	0.023	1.282
H4	0.525	-2.130

	C1	C2	N3	H4
C1		1.3647	2.5356	1.0878
C2	1.3647		1.1721	2.3003
N3	2.5356	1.1721		3.4481
H4	1.0878	2.3003	3.4481

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: CCD/cc-pVDZ

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	-131.036892
Energy at 298.15K
HF Energy	-130.688951
Nuclear repulsion energy	47.214489

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3462	3312	73.79
2	Σ	1572	1504	66.39
3	Σ	1251	1197	35.17
4	Π	473	452	0.14
4	Π	473	452	0.14
5	Π	425i	407i	46.88
5	Π	425i	407i	46.88

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.218
C2	0.000	0.000	0.093
N3	0.000	0.000	1.293
H4	0.000	0.000	-2.296

	C1	C2	N3	H4
C1		1.3117	2.5110	1.0774
C2	1.3117		1.1993	2.3891
N3	2.5110	1.1993		3.5884
H4	1.0774	2.3891	3.5884

	hartrees
Energy at 0K	-131.028057
Energy at 298.15K	-131.027480
HF Energy	-130.629526
Nuclear repulsion energy	46.300290

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3056	2923	22.79
2	A'	2262	2164	26.00
3	A'	1083	1037	50.49
4	A'	976	934	18.95
5	A'	413	395	15.19
6	A"	319	306	9.78

Atom	x (Å)	y (Å)
C1	-0.039	-1.322
C2	0.000	0.107
N3	-0.113	1.280
H4	1.024	-1.666

	C1	C2	N3	H4
C1		1.4294	2.6026	1.1170
C2	1.4294		1.1781	2.0470
N3	2.6026	1.1781		3.1569
H4	1.1170	2.0470	3.1569

Number	Element	Mulliken
1	C	-0.017
2	C	0.018
3	N	-0.107
4	H	0.106

	x	y	z	Total
	0.000	0.000	-3.298	3.298
CHELPG
AIM
ESP

<r²>	36.392
(<r²>)^1/2	6.033

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: CCD/cc-pVDZ

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)