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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	-147.441081
Energy at 298.15K	-147.440723
HF Energy	-147.441081
Nuclear repulsion energy	46.049657

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1229	1182	0.00
2	Σ_u	1488	1432	136.76
3	Π_u	388	373	13.09
3	Π_u	388	373	13.09

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
N2	0.000	0.000	1.247
N3	0.000	0.000	-1.247

	C1	N2	N3
C1		1.2468	1.2468
N2	1.2468		2.4936
N3	1.2468	2.4936

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: B3LYP/6-31G

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	-147.385878
Energy at 298.15K	-147.385537
HF Energy	-147.385878
Nuclear repulsion energy	46.183594

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1257	1209	0.00
2	Σ_u	1786	1718	55.09
3	Π_u	432	416	3.66
3	Π_u	355	342	28.84

Number	Element	Mulliken
1	C	0.237
2	N	-0.118
3	N	-0.118

<r²>	32.629
(<r²>)^1/2	5.712

	C1	N2	N3
C1		1.2432	1.2432
N2	1.2432		2.4864
N3	1.2432	2.4864

Number	Element	Mulliken
1	C	0.255
2	N	-0.127
3	N	-0.127

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: B3LYP/6-31G

States and conformations

State 1 (3Σg)

State 2 (1Σg)

State 1 (³Σ_g)

State 2 (¹Σ_g)