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	hartrees
Energy at 0K	-262.748716
Energy at 298.15K
HF Energy	-261.580461
Nuclear repulsion energy	162.421264

Atom	x (Å)	y (Å)
C1	-0.337	0.579
C2	0.337	-0.579
C3	0.337	1.835
C4	-0.337	-1.835
N5	0.865	2.868
N6	-0.865	-2.868
H7	-1.415	0.597
H8	1.415	-0.597

	C1	C2	C3	C4	N5	N6	H7	H8
C1		1.3401	1.4245	2.4140	2.5847	3.4874	1.0790	2.1101
C2	1.3401		2.4140	1.4245	3.4874	2.5847	2.1101	1.0790
C3	1.4245	2.4140		3.7306	1.1603	4.8535	2.1454	2.6598
C4	2.4140	1.4245	3.7306		4.8535	1.1603	2.6598	2.1454
N5	2.5847	3.4874	1.1603	4.8535		5.9908	3.2184	3.5079
N6	3.4874	2.5847	4.8535	1.1603	5.9908		3.5079	3.2184
H7	1.0790	2.1101	2.1454	2.6598	3.2184	3.5079		3.0720
H8	2.1101	1.0790	2.6598	2.1454	3.5079	3.2184	3.0720

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.636	C1	C2	H8	121.071
C1	C3	N5	178.867	C2	C1	C3	121.636
C2	C1	H7	121.071	C2	C4	N6	178.867
C3	C1	H7	117.293	C4	C2	H8	117.293

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)

using model chemistry: QCISD(T)=FULL/aug-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 C4H2N2 (Fumaronitrile)

using model chemistry: QCISD(T)=FULL/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₄H₂N₂ (Fumaronitrile)