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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	-147.252449
Energy at 298.15K	-147.252159
HF Energy	-146.762597
Nuclear repulsion energy	46.444794

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ_g	1237	1173
2	Σ_u	1454	1379
3	Π_u	420	398
3	Π_u	420	398

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
N2	0.000	0.000	1.236
N3	0.000	0.000	-1.236

	C1	N2	N3
C1		1.2359	1.2359
N2	1.2359		2.4719
N3	1.2359	2.4719

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: QCISD(T)/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	-147.204555
Energy at 298.15K	-147.204245
HF Energy	-146.659871
Nuclear repulsion energy	46.490191

	C1	N2	N3
C1		1.2347	1.2347
N2	1.2347		2.4695
N3	1.2347	2.4695

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: QCISD(T)/cc-pVTZ

States and conformations

State 1 (3Σg)

State 2 (1Σg)

State 1 (³Σ_g)

State 2 (¹Σ_g)