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	hartrees
Energy at 0K	-316.596270
Energy at 298.15K
HF Energy	-315.443647
Nuclear repulsion energy	213.205675

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.510
H2	0.000	0.000	1.604
C3	0.000	1.405	0.057
C4	1.216	-0.702	0.057
C5	-1.216	-0.702	0.057
N6	0.000	2.507	-0.271
N7	2.171	-1.253	-0.271
N8	-2.171	-1.253	-0.271

	C1	H2	C3	C4	C5	N6	N7	N8
C1		1.0939	1.4757	1.4757	1.4757	2.6255	2.6255	2.6255
H2	1.0939		2.0891	2.0891	2.0891	3.1302	3.1302	3.1302
C3	1.4757	2.0891		2.4330	2.4330	1.1499	3.4476	3.4476
C4	1.4757	2.0891	2.4330		2.4330	3.4476	1.1499	3.4476
C5	1.4757	2.0891	2.4330	2.4330		3.4476	3.4476	1.1499
N6	2.6255	3.1302	1.1499	3.4476	3.4476		4.3417	4.3417
N7	2.6255	3.1302	3.4476	1.1499	3.4476	4.3417		4.3418
N8	2.6255	3.1302	3.4476	3.4476	1.1499	4.3417	4.3418

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N6	178.738	C1	C4	N7	178.738
C1	C5	N8	178.738	H2	C1	C3	107.854
H2	C1	C4	107.854	H2	C1	C5	107.854
C3	C1	C4	111.039	C3	C1	C5	111.039
C4	C1	C5	111.039

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

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

States and conformations

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