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	hartrees
Energy at 0K	-316.692702
Energy at 298.15K
HF Energy	-315.430686
Nuclear repulsion energy	213.263444

Atom	x (Å)	y (Å)	z (Å)
C1	-0.004	-0.055	0.000
C2	-0.004	1.273	0.000
N3	0.122	2.465	0.000
C4	-0.004	-0.759	1.239
C5	-0.004	-0.759	-1.239
N6	-0.004	-1.325	2.243
N7	-0.004	-1.325	-2.243
H8	-0.682	3.079	0.000

	C1	C2	N3	C4	C5	N6	N7	H8
C1		1.3278	2.5230	1.4248	1.4248	2.5773	2.5773	3.2061
C2	1.3278		1.1987	2.3796	2.3796	3.4319	3.4319	1.9289
N3	2.5230	1.1987		3.4560	3.4560	4.4055	4.4055	1.0114
C4	1.4248	2.3796	3.4560		2.4774	1.1525	3.5271	4.0893
C5	1.4248	2.3796	3.4560	2.4774		3.5271	1.1525	4.0893
N6	2.5773	3.4319	4.4055	1.1525	3.5271		4.4853	4.9881
N7	2.5773	3.4319	4.4055	3.5271	1.1525	4.4853		4.9881
H8	3.2061	1.9289	1.0114	4.0893	4.0893	4.9881	4.9881

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	173.962	C1	C4	N6	179.795
C1	C5	N7	179.795	C2	C1	C4	119.614
C2	C1	C5	119.614	C2	N3	H8	121.334
C4	C1	C5	120.772

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

using model chemistry: CCSD=FULL/cc-pVTZ

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

using model chemistry: CCSD=FULL/cc-pVTZ

States and conformations

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