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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	-146.505763
Energy at 298.15K	-146.505558
HF Energy	-146.505763
Nuclear repulsion energy	45.872536

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1188	1133	0.00
2	Σ_u	1518	1447	111.86
3	Π_u	474	452	12.03
3	Π_u	474	452	12.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
N2	0.000	0.000	1.252
N3	0.000	0.000	-1.252

	C1	N2	N3
C1		1.2516	1.2516
N2	1.2516		2.5033
N3	1.2516	2.5033

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: PBEPBE/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	-146.452513
Energy at 298.15K	-146.452304
HF Energy	-146.452513
Nuclear repulsion energy	45.892315

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1196	1141	0.00
2	Σ_u	1808	1724	46.35
3	Π_u	510	487	1.71
3	Π_u	428	408	29.92

Number	Element	Mulliken
1	C	0.564
2	N	-0.282
3	N	-0.282

<r²>	32.618
(<r²>)^1/2	5.711

	C1	N2	N3
C1		1.2511	1.2511
N2	1.2511		2.5022
N3	1.2511	2.5022

Number	Element	Mulliken
1	C	0.583
2	N	-0.292
3	N	-0.292

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: PBEPBE/3-21G*

States and conformations

State 1 (3Σg)

State 2 (1Σg)

State 1 (³Σ_g)

State 2 (¹Σ_g)