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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	-145.830555
Energy at 298.15K	-145.830355
HF Energy	-145.830555
Nuclear repulsion energy	46.288613

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1227	1205	0.00
2	Σ_u	1621	1592	95.44
3	Π_u	473	465	13.98
3	Π_u	473	465	13.98

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
N2	0.000	0.000	1.240
N3	0.000	0.000	-1.240

	C1	N2	N3
C1		1.2404	1.2404
N2	1.2404		2.4808
N3	1.2404	2.4808

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: LSDA/3-21G*

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	-145.781488
Energy at 298.15K	-145.781281
HF Energy	-145.781488
Nuclear repulsion energy	46.298851

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1233	1211	0.00
2	Σ_u	1894	1860	41.58
3	Π_u	511	501	2.04
3	Π_u	426	418	33.98

Number	Element	Mulliken
1	C	0.513
2	N	-0.257
3	N	-0.257

<r²>	32.218
(<r²>)^1/2	5.676

	C1	N2	N3
C1		1.2401	1.2401
N2	1.2401		2.4802
N3	1.2401	2.4802

Number	Element	Mulliken
1	C	0.528
2	N	-0.264
3	N	-0.264

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: LSDA/3-21G*

States and conformations

State 1 (3Σg)

State 2 (1Σg)

State 1 (³Σ_g)

State 2 (¹Σ_g)