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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	-131.190137
Energy at 298.15K	-131.189506
HF Energy	-130.723201
Nuclear repulsion energy	47.117579

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3344	3172
2	A'	1809	1716
3	A'	1158	1099
4	A'	581	551
5	A'	387	367
6	A"	424	402

Atom	x (Å)	y (Å)
C1	0.083	-1.235
C2	0.000	0.092
N3	-0.178	1.276
H4	0.747	-2.075

	C1	C2	N3	H4
C1		1.3290	2.5239	1.0713
C2	1.3290		1.1973	2.2923
N3	2.5239	1.1973		3.4764
H4	1.0713	2.2923	3.4764

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: QCISD(T)/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	-131.188398
Energy at 298.15K
HF Energy	-130.721246
Nuclear repulsion energy	47.243484

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ	3430	3253
2	Σ	1677	1591
3	Σ	1233	1169
4	Π	427	405
4	Π	427	405
5	Π	403i	382i
5	Π	403i	382i

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.215
C2	0.000	0.000	0.084
N3	0.000	0.000	1.295
H4	0.000	0.000	-2.279

	C1	C2	N3	H4
C1		1.2982	2.5095	1.0643
C2	1.2982		1.2113	2.3625
N3	2.5095	1.2113		3.5738
H4	1.0643	2.3625	3.5738

	hartrees
Energy at 0K	-131.170777
Energy at 298.15K	-131.170180
HF Energy	-130.660623
Nuclear repulsion energy	46.693675

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3049	2893
2	A'	2045	1940
3	A'	1054	1000
4	A'	972	922
5	A'	425	403
6	A"	296	280

Atom	x (Å)	y (Å)
C1	0.083	-1.296
C2	0.000	0.096
N3	-0.235	1.256
H4	1.143	-1.593

	C1	C2	N3	H4
C1		1.3950	2.5720	1.1000
C2	1.3950		1.1832	2.0394
N3	2.5720	1.1832		3.1645
H4	1.1000	2.0394	3.1645

Number	Element	Mulliken
1	C	-0.195
2	C	0.054
3	N	-0.072
4	H	0.213

<r²>	36.327
(<r²>)^1/2	6.027

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: QCISD(T)/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)