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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	-147.259411
Energy at 298.15K	-147.259133
HF Energy	-146.764048
Nuclear repulsion energy	46.501832

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ_g	1244	1207
2	Σ_u	1440	1397
3	Π_u	426	413
3	Π_u	425	412

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
N2	0.000	0.000	1.234
N3	0.000	0.000	-1.234

	C1	N2	N3
C1		1.2344	1.2344
N2	1.2344		2.4688
N3	1.2344	2.4688

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: CCSD(T)/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	-147.212805
Energy at 298.15K	-147.212510
HF Energy	-146.661835
Nuclear repulsion energy	46.538441

	C1	N2	N3
C1		1.2335	1.2335
N2	1.2335		2.4669
N3	1.2335	2.4669

All results from a given calculation for NCN (Cyanoimidogen)

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

States and conformations

State 1 (3Σg)

State 2 (1Σg)

State 1 (³Σ_g)

State 2 (¹Σ_g)