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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	-147.291247
Energy at 298.15K	-147.290988
HF Energy	-146.762859
Nuclear repulsion energy	46.664847

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ_g	1260	1207
2	Σ_u	1468	1406
3	Π_u	435	417
3	Π_u	435	417

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
N2	0.000	0.000	1.230
N3	0.000	0.000	-1.230

	C1	N2	N3
C1		1.2301	1.2301
N2	1.2301		2.4602
N3	1.2301	2.4602

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: CCSD(T)=FULL/cc-pVTZ

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	-147.243792
Energy at 298.15K	-147.243522
HF Energy	-146.661052
Nuclear repulsion energy	46.709470

	C1	N2	N3
C1		1.2289	1.2289
N2	1.2289		2.4579
N3	1.2289	2.4579

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: CCSD(T)=FULL/cc-pVTZ

States and conformations

State 1 (3Σg)

State 2 (1Σg)

State 1 (³Σ_g)

State 2 (¹Σ_g)