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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	-25.297101
Energy at 298.15K	-25.296782
HF Energy	-25.297101
Nuclear repulsion energy	21.968432

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1160	1131	0.00
2	Σ_u	1345	1311	186.98
3	Π_u	409	399	10.68
3	Π_u	409	399	10.68

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
N2	0.000	0.000	1.265
N3	0.000	0.000	-1.265

	C1	N2	N3
C1		1.2646	1.2646
N2	1.2646		2.5292
N3	1.2646	2.5292

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: B3LYP/CEP-121G

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	-25.240100
Energy at 298.15K	-25.239819
HF Energy	-25.240100
Nuclear repulsion energy	22.056906

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1197	1167	0.00
2	Σ_u	1645	1603	72.00
3	Π_u	497	484	2.75
3	Π_u	358	349	23.23

Number	Element	Mulliken
1	C	-0.437
2	N	0.218
3	N	0.218

<r²>	26.991
(<r²>)^1/2	5.195

	C1	N2	N3
C1		1.2596	1.2596
N2	1.2596		2.5191
N3	1.2596	2.5191

Number	Element	Mulliken
1	C	-0.428
2	N	0.214
3	N	0.214

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: B3LYP/CEP-121G

States and conformations

State 1 (3Σg)

State 2 (1Σg)

State 1 (³Σ_g)

State 2 (¹Σ_g)