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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	-147.138756
Energy at 298.15K	-147.138570
HF Energy	-146.734928
Nuclear repulsion energy	46.496533

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ_g	1313	1280
2	Σ_u	1167	1138
3	Π_u	488	476
3	Π_u	488	476

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		1.2346	1.2346
N2	1.2346		2.4691
N3	1.2346	2.4691

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: MP4=FULL/aug-cc-pVDZ

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	-147.105545
Energy at 298.15K	-147.105266
HF Energy	-146.629138
Nuclear repulsion energy	45.963827

	C1	N2	N3
C1		1.2489	1.2489
N2	1.2489		2.4977
N3	1.2489	2.4977

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: MP4=FULL/aug-cc-pVDZ

States and conformations

State 1 (3Σg)

State 2 (1Σg)

State 1 (³Σ_g)

State 2 (¹Σ_g)