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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	-147.458594
Energy at 298.15K	-147.458323
HF Energy	-147.458594
Nuclear repulsion energy	45.639314

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1195	1148	0.00
2	Σ_u	1417	1362	155.42
3	Π_u	439	422	11.93
3	Π_u	439	422	11.93

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
N2	0.000	0.000	1.258
N3	0.000	0.000	-1.258

	C1	N2	N3
C1		1.2580	1.2580
N2	1.2580		2.5161
N3	1.2580	2.5161

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: B3LYP/LANL2DZ

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	-147.403217
Energy at 298.15K	-147.402970
HF Energy	-147.403217
Nuclear repulsion energy	45.777985

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1224	1177	0.00
2	Σ_u	1724	1657	56.98
3	Π_u	525	505	3.27
3	Π_u	379	365	25.32

Number	Element	Mulliken
1	C	-0.029
2	N	0.014
3	N	0.014

<r²>	33.155
(<r²>)^1/2	5.758

	C1	N2	N3
C1		1.2542	1.2542
N2	1.2542		2.5084
N3	1.2542	2.5084

Number	Element	Mulliken
1	C	-0.011
2	N	0.006
3	N	0.006

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: B3LYP/LANL2DZ

States and conformations

State 1 (3Σg)

State 2 (1Σg)

State 1 (³Σ_g)

State 2 (¹Σ_g)