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	hartrees
Energy at 0K	-446.662270
Energy at 298.15K
HF Energy	-445.055219
Nuclear repulsion energy	376.122388

Atom	y (Å)	z (Å)
C1	0.000	0.674
C2	0.000	-0.674
C3	1.224	1.427
C4	-1.224	1.427
C5	1.224	-1.427
C6	-1.224	-1.427
N7	2.197	2.044
N8	-2.197	2.044
N9	2.197	-2.044
N10	-2.197	-2.044

	C1	C2	C3	C4	C5	C6	N7	N8	N9	N10
C1		1.3481	1.4374	1.4374	2.4320	2.4320	2.5888	2.5888	3.4946	3.4946
C2	1.3481		2.4320	2.4320	1.4374	1.4374	3.4946	3.4946	2.5888	2.5888
C3	1.4374	2.4320		2.4483	2.8547	3.7608	1.1514	3.4759	3.6048	4.8735
C4	1.4374	2.4320	2.4483		3.7608	2.8547	3.4759	1.1514	4.8735	3.6048
C5	2.4320	1.4374	2.8547	3.7608		2.4483	3.6048	4.8735	1.1514	3.4759
C6	2.4320	1.4374	3.7608	2.8547	2.4483		4.8735	3.6048	3.4759	1.1514
N7	2.5888	3.4946	1.1514	3.4759	3.6048	4.8735		4.3933	4.0877	6.0009
N8	2.5888	3.4946	3.4759	1.1514	4.8735	3.6048	4.3933		6.0009	4.0877
N9	3.4946	2.5888	3.6048	4.8735	1.1514	3.4759	4.0877	6.0009		4.3933
N10	3.4946	2.5888	4.8735	3.6048	3.4759	1.1514	6.0009	4.0877	4.3933

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	121.606	C1	C2	C6	121.606
C1	C3	N7	179.233	C1	C4	N8	179.233
C2	C1	C3	121.606	C2	C1	C4	121.606
C2	C5	N9	179.233	C2	C6	N10	179.233
C3	C1	C4	116.789	C5	C2	C6	116.789

All results from a given calculation for C₆N₄ (Tetracyanoethylene)

using model chemistry: CCD/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 C6N4 (Tetracyanoethylene)

using model chemistry: CCD/cc-pVTZ

States and conformations

All results from a given calculation for C₆N₄ (Tetracyanoethylene)