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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	-147.307566
Energy at 298.15K	-147.307308
HF Energy	-146.764285
Nuclear repulsion energy	46.739093

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ_g	1266	1220
2	Σ_u	1487	1433
3	Π_u	435	420
3	Π_u	435	419

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
N2	0.000	0.000	1.228
N3	0.000	0.000	-1.228

	C1	N2	N3
C1		1.2282	1.2282
N2	1.2282		2.4563
N3	1.2282	2.4563

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: CCSD(T)=FULL/aug-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	-147.260870
Energy at 298.15K	-147.260594
HF Energy	-146.663059
Nuclear repulsion energy	46.775468

	C1	N2	N3
C1		1.2272	1.2272
N2	1.2272		2.4544
N3	1.2272	2.4544

All results from a given calculation for NCN (Cyanoimidogen)

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

States and conformations

State 1 (3Σg)

State 2 (1Σg)

State 1 (³Σ_g)

State 2 (¹Σ_g)