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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	-25.142152
Energy at 298.15K	-25.141913
HF Energy	-24.802023
Nuclear repulsion energy	22.590092

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1321	1258	0.00
2	Σ_u	819	780	694.97
3	Π_u	502	478	20.09
3	Π_u	502	478	20.09

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
N2	0.000	0.000	1.230
N3	0.000	0.000	-1.230

	C1	N2	N3
C1		1.2298	1.2298
N2	1.2298		2.4596
N3	1.2298	2.4596

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: MP2/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	-25.110099
Energy at 298.15K	-25.109863
HF Energy	-24.697504
Nuclear repulsion energy	22.378740

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1277	1217	0.00
2	Σ_u	1816	1731	50.17
3	Π_u	533	508	3.61
3	Π_u	375	358	45.51

	C1	N2	N3
C1		1.2414	1.2414
N2	1.2414		2.4829
N3	1.2414	2.4829

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: MP2/CEP-121G*

States and conformations

State 1 (3Σg)

State 2 (1Σg)

State 1 (³Σ_g)

State 2 (¹Σ_g)