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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	-147.346890
Energy at 298.15K	-147.346588
HF Energy	-147.346890
Nuclear repulsion energy	46.157385

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1232	1225	0.00
2	Σ_u	1620	1610	162.39
3	Π_u	410	408	16.60
3	Π_u	410	408	16.60

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
N2	0.000	0.000	1.244
N3	0.000	0.000	-1.244

	C1	N2	N3
C1		1.2439	1.2439
N2	1.2439		2.4878
N3	1.2439	2.4878

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: PBEPBE/aug-cc-pVDZ

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	-147.296422
Energy at 298.15K	-147.296076
HF Energy	-147.296422
Nuclear repulsion energy	46.158501

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1239	1231	0.00
2	Σ_u	1877	1866	34.75
3	Π_u	531	528	4.58
3	Π_u	278	276	33.24

Number	Element	Mulliken
1	C	0.476
2	N	-0.238
3	N	-0.238

<r²>	32.550
(<r²>)^1/2	5.705

Number	Element	Mulliken
1	C	0.450
2	N	-0.225
3	N	-0.225

<r²>	32.622
(<r²>)^1/2	5.712

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: PBEPBE/aug-cc-pVDZ

States and conformations

State 1 (3Σg)

State 2 (1Σg)

State 1 (³Σ_g)

State 2 (¹Σ_g)