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	hartrees
Energy at 0K	-316.455783
Energy at 298.15K
HF Energy	-315.362505
Nuclear repulsion energy	209.232019

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.525
H2	0.000	0.000	1.634
C3	0.000	1.417	0.062
C4	1.227	-0.708	0.062
C5	-1.227	-0.708	0.062
N6	0.000	2.553	-0.281
N7	2.211	-1.277	-0.281
N8	-2.211	-1.277	-0.281

	C1	H2	C3	C4	C5	N6	N7	N8
C1		1.1093	1.4902	1.4902	1.4902	2.6773	2.6773	2.6773
H2	1.1093		2.1162	2.1162	2.1162	3.1916	3.1916	3.1916
C3	1.4902	2.1162		2.4535	2.4535	1.1872	3.5014	3.5014
C4	1.4902	2.1162	2.4535		2.4535	3.5014	1.1872	3.5014
C5	1.4902	2.1162	2.4535	2.4535		3.5014	3.5014	1.1872
N6	2.6773	3.1916	1.1872	3.5014	3.5014		4.4223	4.4223
N7	2.6773	3.1916	3.5014	1.1872	3.5014	4.4223		4.4223
N8	2.6773	3.1916	3.5014	3.5014	1.1872	4.4223	4.4223

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N6	178.686	C1	C4	N7	178.686
C1	C5	N8	178.686	H2	C1	C3	108.096
H2	C1	C4	108.096	H2	C1	C5	108.096
C3	C1	C4	110.811	C3	C1	C5	110.811
C4	C1	C5	110.811

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

using model chemistry: MP4/aug-cc-pVDZ

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: MP4/aug-cc-pVDZ

States and conformations

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