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: QCISD(T)=FULL/6-311+G(3df,2p)

States and conformations

Geometric Data calculated at QCISD(T)=FULL/6-311+G(3df,2p)

Point Group is C_3v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.513
H2	0.000	0.000	1.608
C3	0.000	1.402	0.059
C4	1.214	-0.701	0.059
C5	-1.214	-0.701	0.059
N6	0.000	2.512	-0.274
N7	2.176	-1.256	-0.274
N8	-2.176	-1.256	-0.274

Atom - Atom Distances (Å)

	C1	H2	C3	C4	C5	N6	N7	N8
C1		1.0952	1.4741	1.4741	1.4741	2.6326	2.6326	2.6326
H2	1.0952		2.0898	2.0898	2.0898	3.1389	3.1389	3.1389
C3	1.4741	2.0898		2.4290	2.4290	1.1586	3.4514	3.4514
C4	1.4741	2.0898	2.4290		2.4290	3.4514	1.1586	3.4514
C5	1.4741	2.0898	2.4290	2.4290		3.4514	3.4514	1.1586
N6	2.6326	3.1389	1.1586	3.4514	3.4514		4.3514	4.3514
N7	2.6326	3.1389	3.4514	1.1586	3.4514	4.3514		4.3514
N8	2.6326	3.1389	3.4514	3.4514	1.1586	4.3514	4.3514

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C3	N6	178.721		C1	C4	N7	178.721
C1	C5	N8	178.721		H2	C1	C3	107.949
H2	C1	C4	107.949		H2	C1	C5	107.949
C3	C1	C4	110.950		C3	C1	C5	110.950
C4	C1	C5	110.950