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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	-147.131414
Energy at 298.15K	-147.131111
HF Energy	-146.728036
Nuclear repulsion energy	45.986487

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ_g	1235	1189
2	Σ_u	1428	1375
3	Π_u	415	399
3	Π_u	415	399

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
N2	0.000	0.000	1.248
N3	0.000	0.000	-1.248

	C1	N2	N3
C1		1.2483	1.2483
N2	1.2483		2.4965
N3	1.2483	2.4965

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: CCSD(T)=FULL/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	-147.080289
Energy at 298.15K	-147.079983
HF Energy	-146.622549
Nuclear repulsion energy	46.047677

	C1	N2	N3
C1		1.2466	1.2466
N2	1.2466		2.4932
N3	1.2466	2.4932

All results from a given calculation for NCN (Cyanoimidogen)

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

States and conformations

State 1 (3Σg)

State 2 (1Σg)

State 1 (³Σ_g)

State 2 (¹Σ_g)