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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	-24.902789
Energy at 298.15K	-24.902493
HF Energy	-24.729245
Nuclear repulsion energy	21.952353

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1211	1170	0.00
2	Σ_u	800	773	471.26
3	Π_u	476	460	15.52
3	Π_u	476	460	15.52

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
N2	0.000	0.000	1.266
N3	0.000	0.000	-1.266

	C1	N2	N3
C1		1.2656	1.2656
N2	1.2656		2.5311
N3	1.2656	2.5311

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: MP2/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	-24.866193
Energy at 298.15K	-24.865908
HF Energy	-24.613820
Nuclear repulsion energy	21.780541

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1203	1163	0.00
2	Σ_u	1330	1285	176.39
3	Π_u	475	459	1.13
3	Π_u	393	380	45.62

	C1	N2	N3
C1		1.2755	1.2755
N2	1.2755		2.5511
N3	1.2755	2.5511

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: MP2/CEP-31G

States and conformations

State 1 (3Σg)

State 2 (1Σg)

State 1 (³Σ_g)

State 2 (¹Σ_g)