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	hartrees
Energy at 0K	-317.123290
Energy at 298.15K
HF Energy	-317.123290
Nuclear repulsion energy	212.888641

Atom	x (Å)	y (Å)	z (Å)
C1	-0.007	-0.060	0.000
C2	-0.007	1.278	0.000
N3	0.130	2.467	0.000
C4	-0.007	-0.760	1.239
C5	-0.007	-0.760	-1.239
N6	-0.007	-1.327	2.245
N7	-0.007	-1.327	-2.245
H8	-0.644	3.126	0.000

	C1	C2	N3	C4	C5	N6	N7	H8
C1		1.3384	2.5313	1.4228	1.4228	2.5782	2.5782	3.2492
C2	1.3384		1.1972	2.3853	2.3853	3.4395	3.4395	1.9544
N3	2.5313	1.1972		3.4599	3.4599	4.4114	4.4114	1.0161
C4	1.4228	2.3853	3.4599		2.4772	1.1554	3.5297	4.1283
C5	1.4228	2.3853	3.4599	2.4772		3.5297	1.1554	4.1283
N6	2.5782	3.4395	4.4114	1.1554	3.5297		4.4907	5.0278
N7	2.5782	3.4395	4.4114	3.5297	1.1554	4.4907		5.0278
H8	3.2492	1.9544	1.0161	4.1283	4.1283	5.0278	5.0278

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	173.420	C1	C4	N6	179.910
C1	C5	N7	179.910	C2	C1	C4	119.477
C2	C1	C5	119.477	C2	N3	H8	123.820
C4	C1	C5	121.045

Number	Element	Mulliken
1	C	-0.026
2	C	0.424
3	N	-0.548
4	C	0.137
5	C	0.137
6	N	-0.248
7	N	-0.248
8	H	0.371

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

using model chemistry: B3PW91/6-311G*

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
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	x	y	z	Total
	-1.441	5.381	0.000	5.571
CHELPG
AIM
ESP

	x	y	z
x	3.929	0.003	0.000
y	0.003	11.977	0.000
z	0.000	0.000	9.259

<r²>	209.189
(<r²>)^1/2	14.463

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

using model chemistry: B3PW91/6-311G*

States and conformations

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