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	hartrees
Energy at 0K	-52.839328
Energy at 298.15K
HF Energy	-52.839328
Nuclear repulsion energy	101.837803

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.519
H2	0.000	0.000	1.616
C3	0.000	1.413	0.059
C4	1.224	-0.707	0.059
C5	-1.224	-0.707	0.059
N6	0.000	2.520	-0.276
N7	2.182	-1.260	-0.276
N8	-2.182	-1.260	-0.276

	C1	H2	C3	C4	C5	N6	N7	N8
C1		1.0971	1.4866	1.4866	1.4866	2.6419	2.6419	2.6419
H2	1.0971		2.1033	2.1033	2.1033	3.1507	3.1507	3.1507
C3	1.4866	2.1033		2.4481	2.4481	1.1555	3.4668	3.4668
C4	1.4866	2.1033	2.4481		2.4481	3.4668	1.1555	3.4668
C5	1.4866	2.1033	2.4481	2.4481		3.4668	3.4668	1.1555
N6	2.6419	3.1507	1.1555	3.4668	3.4668		4.3639	4.3639
N7	2.6419	3.1507	3.4668	1.1555	3.4668	4.3639		4.3639
N8	2.6419	3.1507	3.4668	3.4668	1.1555	4.3639	4.3639

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N6	178.766	C1	C4	N7	178.766
C1	C5	N8	178.766	H2	C1	C3	108.049
H2	C1	C4	108.049	H2	C1	C5	108.049
C3	C1	C4	110.856	C3	C1	C5	110.856
C4	C1	C5	110.856

Number	Element	Mulliken
1	C	0.206
2	H	0.302
3	C	-0.220
4	C	-0.220
5	C	-0.220
6	N	0.050
7	N	0.050
8	N	0.050

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

using model chemistry: wB97X-D/CEP-121G*

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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<r²>	151.770
(<r²>)^1/2	12.319

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

using model chemistry: wB97X-D/CEP-121G*

States and conformations

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