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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	-130.599060
Energy at 298.15K	-130.598660
HF Energy	-130.599060
Nuclear repulsion energy	47.144127

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3461	3099	3.37
2	A'	2500	2238	3.61
3	A'	1110	993	8.26
4	A'	1055	944	12.90
5	A'	430	385	2.65
6	A"	471	422	2.77

Atom	x (Å)	y (Å)
C1	-0.272	-1.248
C2	0.000	0.125
N3	0.179	1.261
H4	0.382	-2.091

	C1	C2	N3	H4
C1		1.3991	2.5491	1.0672
C2	1.3991		1.1505	2.2480
N3	2.5491	1.1505		3.3579
H4	1.0672	2.2480	3.3579

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: ROHF/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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You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-130.582960
Energy at 298.15K
HF Energy	-130.582960
Nuclear repulsion energy	47.482294

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3633	3253	91.69
2	Σ	2409	2157	17.31
3	Σ	1184	1060	2.36
4	Π	452	405	0.00
4	Π	452	405	0.00
5	Π	964i	863i	84.47
5	Π	964i	863i	84.47

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.234
C2	0.000	0.000	0.123
N3	0.000	0.000	1.279
H4	0.000	0.000	-2.288

	C1	C2	N3	H4
C1		1.3574	2.5128	1.0543
C2	1.3574		1.1554	2.4117
N3	2.5128	1.1554		3.5671
H4	1.0543	2.4117	3.5671

	hartrees
Energy at 0K	-130.554097
Energy at 298.15K	-130.553629
HF Energy	-130.554097
Nuclear repulsion energy	47.109208

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3243	2903	12.68
2	A'	2275	2037	21.45
3	A'	1130	1012	110.45
4	A'	980	877	7.01
5	A'	450	403	27.94
6	A"	388	348	6.90

Atom	x (Å)	y (Å)
C1	-0.104	-1.285
C2	0.000	0.106
N3	-0.033	1.267
H4	0.859	-1.791

	C1	C2	N3	H4
C1		1.3947	2.5527	1.0879
C2	1.3947		1.1614	2.0823
N3	2.5527	1.1614		3.1854
H4	1.0879	2.0823	3.1854

Number	Element	Mulliken
1	C	-0.069
2	C	-0.033
3	N	-0.266
4	H	0.368

	x	y	z	Total
	0.000	0.000	-3.957	3.957
CHELPG
AIM
ESP

<r²>	36.592
(<r²>)^1/2	6.049

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: ROHF/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)