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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	-25.290783
Energy at 298.15K	-25.290446
HF Energy	-25.290783
Nuclear repulsion energy	21.872189

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1164	1127	0.00
2	Σ_u	1350	1307	204.24
3	Π_u	406	393	11.69
3	Π_u	406	393	11.69

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
N2	0.000	0.000	1.270
N3	0.000	0.000	-1.270

	C1	N2	N3
C1		1.2702	1.2702
N2	1.2702		2.5404
N3	1.2702	2.5404

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: B3LYP/CEP-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	-25.233654
Energy at 298.15K	-25.233355
HF Energy	-25.233654
Nuclear repulsion energy	21.965818

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1202	1164	0.00
2	Σ_u	1652	1599	83.44
3	Π_u	493	477	3.34
3	Π_u	355	343	25.05

Number	Element	Mulliken
1	C	-0.525
2	N	0.262
3	N	0.262

<r²>	27.193
(<r²>)^1/2	5.215

	C1	N2	N3
C1		1.2648	1.2648
N2	1.2648		2.5295
N3	1.2648	2.5295

Number	Element	Mulliken
1	C	-0.507
2	N	0.253
3	N	0.253

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: B3LYP/CEP-31G

States and conformations

State 1 (3Σg)

State 2 (1Σg)

State 1 (³Σ_g)

State 2 (¹Σ_g)