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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	-147.261381
Energy at 298.15K	-147.261090
HF Energy	-146.764001
Nuclear repulsion energy	46.470629

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ_g	1236	1195
2	Σ_u	1455	1407
3	Π_u	419	405
3	Π_u	419	405

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
N2	0.000	0.000	1.236
N3	0.000	0.000	-1.236

	C1	N2	N3
C1		1.2358	1.2358
N2	1.2358		2.4716
N3	1.2358	2.4716

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: QCISD(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	-147.214232
Energy at 298.15K	-147.213916
HF Energy	-146.661520
Nuclear repulsion energy	46.484421

	C1	N2	N3
C1		1.2349	1.2349
N2	1.2349		2.4698
N3	1.2349	2.4698

All results from a given calculation for NCN (Cyanoimidogen)

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

States and conformations

State 1 (3Σg)

State 2 (1Σg)

State 1 (³Σ_g)

State 2 (¹Σ_g)