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	hartrees
Energy at 0K	-317.181258
Energy at 298.15K
HF Energy	-317.181258
Nuclear repulsion energy	213.994976

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.499
H2	0.000	0.000	1.594
C3	0.000	1.402	0.055
C4	1.214	-0.701	0.055
C5	-1.214	-0.701	0.055
N6	0.000	2.500	-0.266
N7	2.165	-1.250	-0.266
N8	-2.165	-1.250	-0.266

	C1	H2	C3	C4	C5	N6	N7	N8
C1		1.0949	1.4705	1.4705	1.4705	2.6141	2.6141	2.6141
H2	1.0949		2.0817	2.0817	2.0817	3.1156	3.1156	3.1156
C3	1.4705	2.0817		2.4282	2.4282	1.1438	3.4383	3.4383
C4	1.4705	2.0817	2.4282		2.4282	3.4383	1.1438	3.4383
C5	1.4705	2.0817	2.4282	2.4282		3.4383	3.4383	1.1438
N6	2.6141	3.1156	1.1438	3.4383	3.4383		4.3298	4.3298
N7	2.6141	3.1156	3.4383	1.1438	3.4383	4.3298		4.3298
N8	2.6141	3.1156	3.4383	3.4383	1.1438	4.3298	4.3298

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N6	178.715	C1	C4	N7	178.715
C1	C5	N8	178.715	H2	C1	C3	107.571
H2	C1	C4	107.571	H2	C1	C5	107.571
C3	C1	C4	111.302	C3	C1	C5	111.302
C4	C1	C5	111.302

Number	Element	Mulliken
1	C	0.781
2	H	0.174
3	C	0.214
4	C	0.214
5	C	0.214
6	N	-0.532
7	N	-0.532
8	N	-0.532

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

using model chemistry: wB97X-D/aug-cc-pVTZ

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>	200.226
(<r²>)^1/2	14.150

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

using model chemistry: wB97X-D/aug-cc-pVTZ

States and conformations

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