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	hartrees
Energy at 0K	-316.818624
Energy at 298.15K
HF Energy	-315.453792
Nuclear repulsion energy	212.520047

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.512
H2	0.000	0.000	1.605
C3	0.000	1.405	0.059
C4	1.217	-0.702	0.059
C5	-1.217	-0.702	0.059
N6	0.000	2.515	-0.273
N7	2.178	-1.257	-0.273
N8	-2.178	-1.257	-0.273

	C1	H2	C3	C4	C5	N6	N7	N8
C1		1.0928	1.4761	1.4761	1.4761	2.6346	2.6346	2.6346
H2	1.0928		2.0890	2.0890	2.0890	3.1387	3.1387	3.1387
C3	1.4761	2.0890		2.4330	2.4330	1.1586	3.4554	3.4554
C4	1.4761	2.0890	2.4330		2.4330	3.4554	1.1586	3.4554
C5	1.4761	2.0890	2.4330	2.4330		3.4554	3.4554	1.1586
N6	2.6346	3.1387	1.1586	3.4554	3.4554		4.3557	4.3557
N7	2.6346	3.1387	3.4554	1.1586	3.4554	4.3557		4.3557
N8	2.6346	3.1387	3.4554	3.4554	1.1586	4.3557	4.3557

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N6	178.764	C1	C4	N7	178.764
C1	C5	N8	178.764	H2	C1	C3	107.889
H2	C1	C4	107.889	H2	C1	C5	107.889
C3	C1	C4	111.006	C3	C1	C5	111.006
C4	C1	C5	111.006

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

using model chemistry: QCISD(T)=FULL/Def2TZVPP

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: QCISD(T)=FULL/Def2TZVPP

States and conformations

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