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	hartrees
Energy at 0K	-316.769117
Energy at 298.15K
HF Energy	-315.443669
Nuclear repulsion energy	213.535741

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.509
H2	0.000	0.000	1.602
C3	0.000	1.401	0.058
C4	1.213	-0.700	0.058
C5	-1.213	-0.700	0.058
N6	0.000	2.503	-0.271
N7	2.167	-1.251	-0.271
N8	-2.167	-1.251	-0.271

	C1	H2	C3	C4	C5	N6	N7	N8
C1		1.0927	1.4718	1.4718	1.4718	2.6215	2.6215	2.6215
H2	1.0927		2.0849	2.0849	2.0849	3.1259	3.1259	3.1259
C3	1.4718	2.0849		2.4263	2.4263	1.1499	3.4409	3.4409
C4	1.4718	2.0849	2.4263		2.4263	3.4409	1.1499	3.4409
C5	1.4718	2.0849	2.4263	2.4263		3.4409	3.4409	1.1499
N6	2.6215	3.1259	1.1499	3.4409	3.4409		4.3348	4.3348
N7	2.6215	3.1259	3.4409	1.1499	3.4409	4.3348		4.3348
N8	2.6215	3.1259	3.4409	3.4409	1.1499	4.3348	4.3348

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N6	178.746	C1	C4	N7	178.746
C1	C5	N8	178.746	H2	C1	C3	107.864
H2	C1	C4	107.864	H2	C1	C5	107.864
C3	C1	C4	111.030	C3	C1	C5	111.030
C4	C1	C5	111.030

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

using model chemistry: CCSD=FULL/6-311+G(3df,2p)

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: CCSD=FULL/6-311+G(3df,2p)

States and conformations

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