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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	-131.075240
Energy at 298.15K	-131.074641
HF Energy	-130.680189
Nuclear repulsion energy	46.832515

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3355	3355
2	A'	1845	1845
3	A'	1164	1164
4	A'	654	654
5	A'	392	392
6	A"	426	426

Atom	x (Å)	y (Å)
C1	0.043	-1.246
C2	0.000	0.091
N3	-0.140	1.288
H4	0.722	-2.084

	C1	C2	N3	H4
C1		1.3382	2.5404	1.0780
C2	1.3382		1.2045	2.2917
N3	2.5404	1.2045		3.4797
H4	1.0780	2.2917	3.4797

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: QCISD(T)=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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You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-131.072498
Energy at 298.15K
HF Energy	-130.677808
Nuclear repulsion energy	46.972342

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ	3439	3439
2	Σ	1694	1694
3	Σ	1246	1246
4	Π	431	431
4	Π	431	431
5	Π	495i	495i
5	Π	495i	495i

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.221
C2	0.000	0.000	0.083
N3	0.000	0.000	1.303
H4	0.000	0.000	-2.292

	C1	C2	N3	H4
C1		1.3036	2.5234	1.0710
C2	1.3036		1.2198	2.3746
N3	2.5234	1.2198		3.5945
H4	1.0710	2.3746	3.5945

	hartrees
Energy at 0K	-131.050288
Energy at 298.15K	-131.049661
HF Energy	-130.613506
Nuclear repulsion energy	46.437587

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3047	3047
2	A'	2068	2068
3	A'	1059	1059
4	A'	969	969
5	A'	400	400
6	A"	302	302

Atom	x (Å)	y (Å)
C1	0.190	-1.290
C2	0.000	0.097
N3	-0.345	1.238
H4	1.273	-1.511

	C1	C2	N3	H4
C1		1.3998	2.5838	1.1055
C2	1.3998		1.1920	2.0514
N3	2.5838	1.1920		3.1902
H4	1.1055	2.0514	3.1902

Number	Element	Mulliken
1	C	-0.142
2	C	0.229
3	N	-0.411
4	H	0.324

<r²>	36.500
(<r²>)^1/2	6.042

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: QCISD(T)=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)