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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	-147.178952
Energy at 298.15K	-147.178651
HF Energy	-146.758747
Nuclear repulsion energy	46.481905

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ_g	1247	1200
2	Σ_u	1411	1358
3	Π_u	415	400
3	Π_u	415	399

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
N2	0.000	0.000	1.235
N3	0.000	0.000	-1.235

	C1	N2	N3
C1		1.2350	1.2350
N2	1.2350		2.4699
N3	1.2350	2.4699

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: CCSD(T)/TZVP

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	-147.128393
Energy at 298.15K	-147.128092
HF Energy	-146.654668
Nuclear repulsion energy	46.554747

	C1	N2	N3
C1		1.2330	1.2330
N2	1.2330		2.4660
N3	1.2330	2.4660

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: CCSD(T)/TZVP

States and conformations

State 1 (3Σg)

State 2 (1Σg)

State 1 (³Σ_g)

State 2 (¹Σ_g)