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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	-147.377018
Energy at 298.15K	-147.376748
HF Energy	-146.772317
Nuclear repulsion energy	46.759432

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ_g	1263	1220
2	Σ_u	1469	1419
3	Π_u	430	415
3	Π_u	430	415

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		1.2276	1.2276
N2	1.2276		2.4552
N3	1.2276	2.4552

All results from a given calculation for NCN (Cyanoimidogen)

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

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	-147.330692
Energy at 298.15K	-147.330404
HF Energy	-146.670977
Nuclear repulsion energy	46.795933

	C1	N2	N3
C1		1.2267	1.2267
N2	1.2267		2.4533
N3	1.2267	2.4533

All results from a given calculation for NCN (Cyanoimidogen)

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

States and conformations

State 1 (3Σg)

State 2 (1Σg)

State 1 (³Σ_g)

State 2 (¹Σ_g)