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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	-147.361783
Energy at 298.15K	-147.361506
HF Energy	-147.361783
Nuclear repulsion energy	46.430119

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1239	1226	0.00
2	Σ_u	1625	1608	137.59
3	Π_u	427	423	18.97
3	Π_u	427	423	18.97

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
N2	0.000	0.000	1.237
N3	0.000	0.000	-1.237

	C1	N2	N3
C1		1.2366	1.2366
N2	1.2366		2.4732
N3	1.2366	2.4732

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: PBEPBE/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	-147.311202
Energy at 298.15K	-147.310892
HF Energy	-147.311202
Nuclear repulsion energy	46.439013

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1247	1234	0.00
2	Σ_u	1888	1868	36.18
3	Π_u	541	536	6.07
3	Π_u	306	302	37.84

Number	Element	Mulliken
1	C	0.294
2	N	-0.147
3	N	-0.147

<r²>	32.132
(<r²>)^1/2	5.669

	C1	N2	N3
C1		1.2364	1.2364
N2	1.2364		2.4727
N3	1.2364	2.4727

Number	Element	Mulliken
1	C	0.312
2	N	-0.156
3	N	-0.156

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: PBEPBE/6-311G*

States and conformations

State 1 (3Σg)

State 2 (1Σg)

State 1 (³Σ_g)

State 2 (¹Σ_g)