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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	-147.289140
Energy at 298.15K	-147.288865
HF Energy	-146.772217
Nuclear repulsion energy	46.639599

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ_g	1254	1216
2	Σ_u	1454	1410
3	Π_u	428	415
3	Π_u	428	415

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
N2	0.000	0.000	1.231
N3	0.000	0.000	-1.231

	C1	N2	N3
C1		1.2308	1.2308
N2	1.2308		2.4615
N3	1.2308	2.4615

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: CCSD(T)/cc-pVQZ

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	-147.242990
Energy at 298.15K	-147.242699
HF Energy	-146.670372
Nuclear repulsion energy	46.674231

	C1	N2	N3
C1		1.2299	1.2299
N2	1.2299		2.4597
N3	1.2299	2.4597

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: CCSD(T)/cc-pVQZ

States and conformations

State 1 (3Σg)

State 2 (1Σg)

State 1 (³Σ_g)

State 2 (¹Σ_g)