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	hartrees
Energy at 0K	-316.614289
Energy at 298.15K
HF Energy	-315.449364
Nuclear repulsion energy	213.223324

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.508
H2	0.000	0.000	1.601
C3	0.000	1.404	0.057
C4	1.216	-0.702	0.057
C5	-1.216	-0.702	0.057
N6	0.000	2.507	-0.270
N7	2.171	-1.254	-0.270
N8	-2.171	-1.254	-0.270

	C1	H2	C3	C4	C5	N6	N7	N8
C1		1.0929	1.4746	1.4746	1.4746	2.6250	2.6250	2.6250
H2	1.0929		2.0865	2.0865	2.0865	3.1282	3.1282	3.1282
C3	1.4746	2.0865		2.4320	2.4320	1.1506	3.4474	3.4474
C4	1.4746	2.0865	2.4320		2.4320	3.4474	1.1506	3.4474
C5	1.4746	2.0865	2.4320	2.4320		3.4474	3.4474	1.1506
N6	2.6250	3.1282	1.1506	3.4474	3.4474		4.3425	4.3425
N7	2.6250	3.1282	3.4474	1.1506	3.4474	4.3425		4.3425
N8	2.6250	3.1282	3.4474	3.4474	1.1506	4.3425	4.3425

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N6	178.756	C1	C4	N7	178.756
C1	C5	N8	178.756	H2	C1	C3	107.784
H2	C1	C4	107.784	H2	C1	C5	107.784
C3	C1	C4	111.104	C3	C1	C5	111.104
C4	C1	C5	111.104

All results from a given calculation for CH(CN)₃ (tricyanomethane)

using model chemistry: CCD/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 CH(CN)3 (tricyanomethane)

using model chemistry: CCD/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH(CN)₃ (tricyanomethane)