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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	-147.204265
Energy at 298.15K	-147.204086
HF Energy	-146.762752
Nuclear repulsion energy	47.161709

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1332	1244	0.00
2	Σ_u	1141	1066	577.32
3	Π_u	494	461	20.04
3	Π_u	494	461	20.04

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
N2	0.000	0.000	1.217
N3	0.000	0.000	-1.217

	C1	N2	N3
C1		1.2174	1.2174
N2	1.2174		2.4348
N3	1.2174	2.4348

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: CCD/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	-147.159072
Energy at 298.15K	-147.158848
HF Energy	-146.662620
Nuclear repulsion energy	47.104543

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1336	1247	0.00
2	Σ_u	1652	1543	258.82
3	Π_u	578	540	9.92
3	Π_u	352	328	31.02

	C1	N2	N3
C1		1.2189	1.2189
N2	1.2189		2.4378
N3	1.2189	2.4378

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: CCD/cc-pVTZ

States and conformations

State 1 (3Σg)

State 2 (1Σg)

State 1 (³Σ_g)

State 2 (¹Σ_g)