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	hartrees
Energy at 0K	-315.300478
Energy at 298.15K
HF Energy	-315.300478
Nuclear repulsion energy	212.255684

Atom	x (Å)	y (Å)	z (Å)
C1	0.001	-0.057	0.000
C2	0.001	1.285	0.000
N3	0.082	2.478	0.000
C4	0.001	-0.760	1.232
C5	0.001	-0.760	-1.232
N6	0.001	-1.344	2.243
N7	0.001	-1.344	-2.243
H8	-0.615	3.223	0.000

	C1	C2	N3	C4	C5	N6	N7	H8
C1		1.3423	2.5361	1.4181	1.4181	2.5858	2.5858	3.3373
C2	1.3423		1.1952	2.3873	2.3873	3.4559	3.4559	2.0332
N3	2.5361	1.1952		3.4647	3.4647	4.4320	4.4320	1.0201
C4	1.4181	2.3873	3.4647		2.4638	1.1677	3.5234	4.2140
C5	1.4181	2.3873	3.4647	2.4638		3.5234	1.1677	4.2140
N6	2.5858	3.4559	4.4320	1.1677	3.5234		4.4855	5.1251
N7	2.5858	3.4559	4.4320	3.5234	1.1677	4.4855		5.1251
H8	3.3373	2.0332	1.0201	4.2140	4.2140	5.1251	5.1251

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	176.122	C1	C4	N6	179.662
C1	C5	N7	179.662	C2	C1	C4	119.697
C2	C1	C5	119.697	C2	N3	H8	133.055
C4	C1	C5	120.606

Number	Element	Mulliken
1	C	-0.023
2	C	0.620
3	N	-0.757
4	C	0.370
5	C	0.370
6	N	-0.477
7	N	-0.477
8	H	0.374

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

using model chemistry: B3PW91/3-21G

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
	-1.504	5.856	0.000	6.046
CHELPG
AIM
ESP

	x	y	z
x	2.668	-0.065	0.000
y	-0.065	11.006	0.000
z	0.000	0.000	8.033

<r²>	209.895
(<r²>)^1/2	14.488

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

using model chemistry: B3PW91/3-21G

States and conformations

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