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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	-145.895520
Energy at 298.15K	-145.895276
HF Energy	-145.895520
Nuclear repulsion energy	46.294367

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1164	1055	0.00
2	Σ_u	1456	1318	181.33
3	Π_u	452	409	9.58
3	Π_u	452	409	9.58

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
N2	0.000	0.000	1.240
N3	0.000	0.000	-1.240

	C1	N2	N3
C1		1.2402	1.2402
N2	1.2402		2.4805
N3	1.2402	2.4805

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: HF/3-21G

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	-145.789672
Energy at 298.15K	-145.789579
HF Energy	-145.789672
Nuclear repulsion energy	47.370869

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1375	1246	0.00
2	Σ_u	1492	1351	228.67
3	Π_u	578	524	13.49
3	Π_u	501	454	17.68

Number	Element	Mulliken
1	C	0.580
2	N	-0.290
3	N	-0.290

<r²>	32.531
(<r²>)^1/2	5.704

	C1	N2	N3
C1		1.2120	1.2120
N2	1.2120		2.4241
N3	1.2120	2.4241

Number	Element	Mulliken
1	C	0.615
2	N	-0.307
3	N	-0.307

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: HF/3-21G

States and conformations

State 1 (3Σg)

State 2 (1Σg)

State 1 (³Σ_g)

State 2 (¹Σ_g)