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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	-147.244555
Energy at 298.15K	-147.244403
HF Energy	-146.764275
Nuclear repulsion energy	47.029230

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ_g	1335	1299
2	Σ_u	1168	1136
3	Π_u	509	496
3	Π_u	509	495

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
N2	0.000	0.000	1.221
N3	0.000	0.000	-1.221

	C1	N2	N3
C1		1.2206	1.2206
N2	1.2206		2.4412
N3	1.2206	2.4412

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: MP4/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	-147.215320
Energy at 298.15K	-147.215068
HF Energy	-146.661347
Nuclear repulsion energy	46.455620

	C1	N2	N3
C1		1.2356	1.2356
N2	1.2356		2.4713
N3	1.2356	2.4713

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: MP4/aug-cc-pVTZ

States and conformations

State 1 (3Σg)

State 2 (1Σg)

State 1 (³Σ_g)

State 2 (¹Σ_g)