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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	-131.036047
Energy at 298.15K	-131.035577
HF Energy	-130.679184
Nuclear repulsion energy	47.441811

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3398	3188	18.78
2	A'	1989	1866	30.39
3	A'	1149	1078	31.21
4	A'	733	687	16.59
5	A'	430	404	3.81
6	A"	493	462	5.06

Atom	x (Å)	y (Å)
C1	-0.112	-1.239
C2	0.000	0.107
N3	0.022	1.272
H4	0.512	-2.114

	C1	C2	N3	H4
C1		1.3497	2.5145	1.0753
C2	1.3497		1.1660	2.2792
N3	2.5145	1.1660		3.4219
H4	1.0753	2.2792	3.4219

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: MP3=FULL/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	-131.032832
Energy at 298.15K
HF Energy	-130.677555
Nuclear repulsion energy	47.613173

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3508	3291	70.03
2	Σ	1593	1495	62.65
3	Σ	1279	1200	40.05
4	Π	487	457	0.51
4	Π	487	457	0.51
5	Π	467i	438i	58.72
5	Π	467i	438i	58.72

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.207
C2	0.000	0.000	0.089
N3	0.000	0.000	1.283
H4	0.000	0.000	-2.273

	C1	C2	N3	H4
C1		1.2956	2.4893	1.0666
C2	1.2956		1.1937	2.3622
N3	2.4893	1.1937		3.5559
H4	1.0666	2.3622	3.5559

	hartrees
Energy at 0K	-131.017654
Energy at 298.15K	-131.017076
HF Energy	-130.616490
Nuclear repulsion energy	46.788484

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3097	2906	18.91
2	A'	2271	2131	21.07
3	A'	1078	1012	81.94
4	A'	996	935	1.75
5	A'	413	388	18.98
6	A"	326	306	9.97

Atom	x (Å)	y (Å)
C1	0.043	-1.301
C2	0.000	0.102
N3	-0.194	1.258
H4	1.099	-1.616

	C1	C2	N3	H4
C1		1.4033	2.5701	1.1023
C2	1.4033		1.1726	2.0398
N3	2.5701	1.1726		3.1522
H4	1.1023	2.0398	3.1522

Number	Element	Mulliken
1	C	-0.138
2	C	0.234
3	N	-0.395
4	H	0.300

<r²>	35.829
(<r²>)^1/2	5.986

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: MP3=FULL/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)