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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	-131.196405
Energy at 298.15K	-131.195790
HF Energy	-130.724375
Nuclear repulsion energy	47.157380

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3344	3243
2	A'	1807	1753
3	A'	1161	1126
4	A'	590	573
5	A'	394	382
6	A"	427	415

Atom	x (Å)	y (Å)
C1	0.090	-1.233
C2	0.000	0.093
N3	-0.186	1.273
H4	0.757	-2.072

	C1	C2	N3	H4
C1		1.3288	2.5217	1.0716
C2	1.3288		1.1953	2.2933
N3	2.5217	1.1953		3.4759
H4	1.0716	2.2933	3.4759

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: CCSD(T)/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	-131.194676
Energy at 298.15K
HF Energy	-130.722351
Nuclear repulsion energy	47.272644

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ	3416	3313
2	Σ	1670	1619
3	Σ	1234	1197
4	Π	424	411
4	Π	424	411
5	Π	396i	384i
5	Π	396i	384i

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.214
C2	0.000	0.000	0.084
N3	0.000	0.000	1.294
H4	0.000	0.000	-2.279

	C1	C2	N3	H4
C1		1.2980	2.5077	1.0649
C2	1.2980		1.2097	2.3630
N3	2.5077	1.2097		3.5727
H4	1.0649	2.3630	3.5727

	hartrees
Energy at 0K	-131.178120
Energy at 298.15K	-131.177517
HF Energy	-130.662267
Nuclear repulsion energy	46.713424

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3049	2958
2	A'	2049	1988
3	A'	1054	1022
4	A'	971	942
5	A'	425	412
6	A"	291	283

Atom	x (Å)	y (Å)
C1	0.088	-1.295
C2	0.000	0.097
N3	-0.239	1.255
H4	1.147	-1.592

	C1	C2	N3	H4
C1		1.3946	2.5707	1.1001
C2	1.3946		1.1824	2.0418
N3	2.5707	1.1824		3.1666
H4	1.1001	2.0418	3.1666

Number	Element	Mulliken
1	C	-0.847
2	C	0.805
3	N	-0.509
4	H	0.552

<r²>	36.349
(<r²>)^1/2	6.029

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: CCSD(T)/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)