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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	-147.152267
Energy at 298.15K	-147.152107
HF Energy	-146.747993
Nuclear repulsion energy	46.868314

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ_g	1326	1286
2	Σ_u	1149	1114
3	Π_u	507	492
3	Π_u	507	491

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
N2	0.000	0.000	1.225
N3	0.000	0.000	-1.225

	C1	N2	N3
C1		1.2248	1.2248
N2	1.2248		2.4495
N3	1.2248	2.4495

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: MP4/6-311G**

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	-147.118419
Energy at 298.15K	-147.118183
HF Energy	-146.643108
Nuclear repulsion energy	46.349606

	C1	N2	N3
C1		1.2385	1.2385
N2	1.2385		2.4770
N3	1.2385	2.4770

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: MP4/6-311G**

States and conformations

State 1 (3Σg)

State 2 (1Σg)

State 1 (³Σ_g)

State 2 (¹Σ_g)