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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	-131.247209
Energy at 298.15K	-131.246566
HF Energy	-130.724557
Nuclear repulsion energy	47.406098

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3380	3257
2	A'	1822	1756
3	A'	1184	1141
4	A'	541	521
5	A'	387	373
6	A"	437	421

Atom	x (Å)	y (Å)
C1	0.045	-1.227
C2	0.000	0.091
N3	-0.130	1.275
H4	0.642	-2.107

	C1	C2	N3	H4
C1		1.3183	2.5079	1.0639
C2	1.3183		1.1914	2.2899
N3	2.5079	1.1914		3.4693
H4	1.0639	2.2899	3.4693

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: CCSD(T)=FULL/aug-cc-pVTZ

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	-131.245921
Energy at 298.15K
HF Energy	-130.722580
Nuclear repulsion energy	47.500197

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ	3430	3305
2	Σ	1704	1642
3	Σ	1249	1204
4	Π	445	428
4	Π	444	428
5	Π	345i	332i
5	Π	345i	332i

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.208
C2	0.000	0.000	0.084
N3	0.000	0.000	1.288
H4	0.000	0.000	-2.267

	C1	C2	N3	H4
C1		1.2920	2.4959	1.0590
C2	1.2920		1.2039	2.3510
N3	2.4959	1.2039		3.5549
H4	1.0590	2.3510	3.5549

	hartrees
Energy at 0K	-131.227700
Energy at 298.15K	-131.227110
HF Energy	-130.663196
Nuclear repulsion energy	46.970589

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3093	2981
2	A'	2076	2001
3	A'	1064	1025
4	A'	973	938
5	A'	430	415
6	A"	296	285

Atom	x (Å)	y (Å)
C1	0.055	-1.289
C2	0.000	0.095
N3	-0.204	1.255
H4	1.097	-1.617

	C1	C2	N3	H4
C1		1.3845	2.5564	1.0925
C2	1.3845		1.1776	2.0329
N3	2.5564	1.1776		3.1522
H4	1.0925	2.0329	3.1522

Number	Element	Mulliken
1	C	-0.844
2	C	0.797
3	N	-0.512
4	H	0.558

<r²>	36.095
(<r²>)^1/2	6.008

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: CCSD(T)=FULL/aug-cc-pVTZ

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)