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: QCISD(T)=FULL/Def2TZVPP

States and conformations

Geometric Data calculated at QCISD(T)=FULL/Def2TZVPP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.008	-0.056	0.000
C2	-0.008	1.282	0.000
N3	0.137	2.481	0.000
C4	-0.008	-0.763	1.245
C5	-0.008	-0.763	-1.245
N6	-0.008	-1.334	2.258
N7	-0.008	-1.334	-2.258
H8	-0.664	3.105	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	C4	C5	N6	N7	H8
C1		1.3382	2.5408	1.4320	1.4320	2.5941	2.5941	3.2280
C2	1.3382		1.2072	2.3943	2.3943	3.4553	3.4553	1.9370
N3	2.5408	1.2072		3.4773	3.4773	4.4346	4.4346	1.0149
C4	1.4320	2.3943	3.4773		2.4910	1.1621	3.5495	4.1156
C5	1.4320	2.3943	3.4773	2.4910		3.5495	1.1621	4.1156
N6	2.5941	3.4553	4.4346	1.1621	3.5495		4.5156	5.0224
N7	2.5941	3.4553	4.4346	3.5495	1.1621	4.5156		5.0224
H8	3.2280	1.9370	1.0149	4.1156	4.1156	5.0224	5.0224

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	N3	173.125		C1	C4	N6	179.847
C1	C5	N7	179.847		C2	C1	C4	119.569
C2	C1	C5	119.569		C2	N3	H8	121.067
C4	C1	C5	120.862