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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	-147.492153
Energy at 298.15K	-147.491874
HF Energy	-147.492153
Nuclear repulsion energy	46.521697

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1279	1228	0.00
2	Σ_u	1578	1515	165.38
3	Π_u	428	411	18.87
3	Π_u	428	411	18.87

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
N2	0.000	0.000	1.234
N3	0.000	0.000	-1.234

	C1	N2	N3
C1		1.2342	1.2342
N2	1.2342		2.4683
N3	1.2342	2.4683

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: B3LYP/6-31G*

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	-147.438623
Energy at 298.15K	-147.438337
HF Energy	-147.438623
Nuclear repulsion energy	46.640111

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1306	1254	0.00
2	Σ_u	1865	1791	59.90
3	Π_u	531	510	8.97
3	Π_u	334	321	33.72

Number	Element	Mulliken
1	C	0.606
2	N	-0.303
3	N	-0.303

<r²>	31.940
(<r²>)^1/2	5.652

	C1	N2	N3
C1		1.2310	1.2310
N2	1.2310		2.4621
N3	1.2310	2.4621

Number	Element	Mulliken
1	C	0.630
2	N	-0.315
3	N	-0.315

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: B3LYP/6-31G*

States and conformations

State 1 (3Σg)

State 2 (1Σg)

State 1 (³Σ_g)

State 2 (¹Σ_g)