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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	-146.142726
Energy at 298.15K	-146.142566
HF Energy	-145.895502
Nuclear repulsion energy	46.394681

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ_g	1264	1237
2	Σ_u	1062	1039
3	Π_u	520	509
3	Π_u	520	509

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
N2	0.000	0.000	1.237
N3	0.000	0.000	-1.237

	C1	N2	N3
C1		1.2373	1.2373
N2	1.2373		2.4745
N3	1.2373	2.4745

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: MP4=FULL/3-21G

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	-146.103240
Energy at 298.15K	-146.103015
HF Energy	-145.784614
Nuclear repulsion energy	45.883317

	C1	N2	N3
C1		1.2511	1.2511
N2	1.2511		2.5021
N3	1.2511	2.5021

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: MP4=FULL/3-21G

States and conformations

State 1 (3Σg)

State 2 (1Σg)

State 1 (³Σ_g)

State 2 (¹Σ_g)