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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	-131.188558
Energy at 298.15K	-131.187930
HF Energy	-130.723251
Nuclear repulsion energy	47.160630

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3345	3261
2	A'	1809	1764
3	A'	1161	1131
4	A'	579	564
5	A'	388	378
6	A"	428	417

Atom	x (Å)	y (Å)
C1	0.077	-1.234
C2	0.000	0.093
N3	-0.171	1.275
H4	0.735	-2.079

	C1	C2	N3	H4
C1		1.3289	2.5217	1.0712
C2	1.3289		1.1952	2.2924
N3	2.5217	1.1952		3.4744
H4	1.0712	2.2924	3.4744

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: CCSD(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	-131.186854
Energy at 298.15K
HF Energy	-130.721277
Nuclear repulsion energy	47.281252

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ	3425	3339
2	Σ	1671	1629
3	Σ	1238	1206
4	Π	431	420
4	Π	431	420
5	Π	389i	379i
5	Π	389i	379i

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	-2.278

	C1	C2	N3	H4
C1		1.2976	2.5072	1.0648
C2	1.2976		1.2096	2.3624
N3	2.5072	1.2096		3.5720
H4	1.0648	2.3624	3.5720

	hartrees
Energy at 0K	-131.169801
Energy at 298.15K	-131.169206
HF Energy	-130.660806
Nuclear repulsion energy	46.712879

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3050	2973
2	A'	2056	2004
3	A'	1055	1028
4	A'	973	949
5	A'	425	414
6	A"	297	289

Atom	x (Å)	y (Å)
C1	0.071	-1.297
C2	0.000	0.097
N3	-0.222	1.258
H4	1.128	-1.602

	C1	C2	N3	H4
C1		1.3951	2.5712	1.1000
C2	1.3951		1.1823	2.0390
N3	2.5712	1.1823		3.1625
H4	1.1000	2.0390	3.1625

Number	Element	Mulliken
1	C	-0.196
2	C	0.054
3	N	-0.072
4	H	0.213

<r²>	36.288
(<r²>)^1/2	6.024

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: CCSD(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)