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	hartrees
Energy at 0K	-317.047402
Energy at 298.15K
HF Energy	-317.047402
Nuclear repulsion energy	211.917996

Atom	x (Å)	y (Å)	z (Å)
C1	-0.007	-0.061	0.000
C2	-0.007	1.282	0.000
N3	0.132	2.479	0.000
C4	-0.007	-0.763	1.243
C5	-0.007	-0.763	-1.243
N6	-0.007	-1.332	2.257
N7	-0.007	-1.332	-2.257
H8	-0.654	3.128	0.000

	C1	C2	N3	C4	C5	N6	N7	H8
C1		1.3431	2.5436	1.4271	1.4271	2.5903	2.5903	3.2541
C2	1.3431		1.2047	2.3927	2.3927	3.4538	3.4538	1.9560
N3	2.5436	1.2047		3.4741	3.4741	4.4314	4.4314	1.0193
C4	1.4271	2.3927	3.4741		2.4857	1.1632	3.5458	4.1352
C5	1.4271	2.3927	3.4741	2.4857		3.5458	1.1632	4.1352
N6	2.5903	3.4538	4.4314	1.1632	3.5458		4.5137	5.0406
N7	2.5903	3.4538	4.4314	3.5458	1.1632	4.5137		5.0406
H8	3.2541	1.9560	1.0193	4.1352	4.1352	5.0406	5.0406

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	173.375	C1	C4	N6	179.896
C1	C5	N7	179.896	C2	C1	C4	119.441
C2	C1	C5	119.441	C2	N3	H8	122.954
C4	C1	C5	121.118

Number	Element	Mulliken
1	C	-0.025
2	C	0.493
3	N	-0.650
4	C	0.362
5	C	0.362
6	N	-0.469
7	N	-0.469
8	H	0.394

All results from a given calculation for HN=C=C(CN)₂ (Dicyanoketenimine)

using model chemistry: B3PW91/6-31G*

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
You are here: Calculated > Energy > Optimized > Energy

	x	y	z	Total
	-1.452	5.251	0.000	5.448
CHELPG
AIM
ESP

<r²>	210.464
(<r²>)^1/2	14.507

All results from a given calculation for HN=C=C(CN)2 (Dicyanoketenimine)

using model chemistry: B3PW91/6-31G*

States and conformations

All results from a given calculation for HN=C=C(CN)₂ (Dicyanoketenimine)