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	hartrees
Energy at 0K	-316.625264
Energy at 298.15K
HF Energy	-315.448482
Nuclear repulsion energy	212.980330

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.508
H2	0.000	0.000	1.601
C3	0.000	1.405	0.057
C4	1.217	-0.703	0.057
C5	-1.217	-0.703	0.057
N6	0.000	2.510	-0.270
N7	2.174	-1.255	-0.270
N8	-2.174	-1.255	-0.270

	C1	H2	C3	C4	C5	N6	N7	N8
C1		1.0930	1.4756	1.4756	1.4756	2.6281	2.6281	2.6281
H2	1.0930		2.0873	2.0873	2.0873	3.1309	3.1309	3.1309
C3	1.4756	2.0873		2.4338	2.4338	1.1526	3.4511	3.4511
C4	1.4756	2.0873	2.4338		2.4338	3.4511	1.1526	3.4511
C5	1.4756	2.0873	2.4338	2.4338		3.4511	3.4511	1.1526
N6	2.6281	3.1309	1.1526	3.4511	3.4511		4.3479	4.3479
N7	2.6281	3.1309	3.4511	1.1526	3.4511	4.3479		4.3479
N8	2.6281	3.1309	3.4511	3.4511	1.1526	4.3479	4.3479

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N6	178.733	C1	C4	N7	178.733
C1	C5	N8	178.733	H2	C1	C3	107.778
H2	C1	C4	107.778	H2	C1	C5	107.778
C3	C1	C4	111.110	C3	C1	C5	111.110
C4	C1	C5	111.110

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

using model chemistry: CCSD/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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All results from a given calculation for CH(CN)3 (tricyanomethane)

using model chemistry: CCSD/aug-cc-pVTZ

States and conformations

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