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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	D*H	³Σ_g
2	1	yes	D*H	¹Σ_g

	hartrees
Energy at 0K	-147.340399
Energy at 298.15K
HF Energy	-147.340399
Nuclear repulsion energy	46.607769

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
N2	0.000	0.000	1.232
N3	0.000	0.000	-1.232

	C1	N2	N3
C1		1.2319	1.2319
N2	1.2319		2.4638
N3	1.2319	2.4638

Number	Element	Mulliken
1	C	0.488
2	N	-0.244
3	N	-0.244

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: HSEh1PBE/6-31+G**

States and conformations

State 1 (³Σ_g)

State 2 (¹Σ_g)

	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	-147.281471
Energy at 298.15K
HF Energy	-147.281471
Nuclear repulsion energy	46.753751

<r²>	32.112
(<r²>)^1/2	5.667

	C1	N2	N3
C1		1.2280	1.2280
N2	1.2280		2.4561
N3	1.2280	2.4561

<r²>	32.047
(<r²>)^1/2	5.661

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: HSEh1PBE/6-31+G**

States and conformations

State 1 (3Σg)

State 2 (1Σg)

State 1 (³Σ_g)

State 2 (¹Σ_g)