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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	-147.439806
Energy at 298.15K	-147.435975
HF Energy	-147.498634
Nuclear repulsion energy	46.707975

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1276	1232	0.00
2	Σ_u	1584	1528	180.55
3	Π_u	468	452	20.43
3	Π_u	468	452	20.43

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
N2	0.000	0.000	1.229
N3	0.000	0.000	-1.229

	C1	N2	N3
C1		1.2292	1.2292
N2	1.2292		2.4585
N3	1.2292	2.4585

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: G4

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	-147.394678
Energy at 298.15K	-147.390830
HF Energy	-147.445387
Nuclear repulsion energy	46.824204

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1301	1256	0.00
2	Σ_u	1864	1798	66.20
3	Π_u	585	565	11.39
3	Π_u	359	347	33.51

Number	Element	Mulliken
1	C	0.475
2	N	-0.237
3	N	-0.237

<r²>	31.715
(<r²>)^1/2	5.632

	C1	N2	N3
C1		1.2262	1.2262
N2	1.2262		2.4524
N3	1.2262	2.4524

Number	Element	Mulliken
1	C	0.509
2	N	-0.254
3	N	-0.254

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: G4

States and conformations

State 1 (3Σg)

State 2 (1Σg)

State 1 (³Σ_g)

State 2 (¹Σ_g)