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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	-147.372340
Energy at 298.15K	-147.371979
HF Energy	-147.372340
Nuclear repulsion energy	46.209336

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1248	1248	0.00
2	Σ_u	1234	1234	232.48
3	Π_u	393	393	12.02
3	Π_u	393	393	12.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
N2	0.000	0.000	1.243
N3	0.000	0.000	-1.243

	C1	N2	N3
C1		1.2425	1.2425
N2	1.2425		2.4850
N3	1.2425	2.4850

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: M06-2X/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	-147.315775
Energy at 298.15K	-147.315460
HF Energy	-147.315775
Nuclear repulsion energy	46.431571

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1295	1295	0.00
2	Σ_u	1679	1679	93.59
3	Π_u	439	439	4.25
3	Π_u	373	373	25.50

Number	Element	Mulliken
1	C	0.238
2	N	-0.119
3	N	-0.119

<r²>	32.535
(<r²>)^1/2	5.704

	C1	N2	N3
C1		1.2366	1.2366
N2	1.2366		2.4731
N3	1.2366	2.4731

Number	Element	Mulliken
1	C	0.258
2	N	-0.129
3	N	-0.129

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: M06-2X/6-31G

States and conformations

State 1 (3Σg)

State 2 (1Σg)

State 1 (³Σ_g)

State 2 (¹Σ_g)