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 C₆H₆ (Trimethylenecycopropane)

using model chemistry: CCSD(T)=FULL/aug-cc-pVTZ

States and conformations

Geometric Data calculated at CCSD(T)=FULL/aug-cc-pVTZ

Point Group is D_3h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.833	0.000
C2	0.721	-0.416	0.000
C3	-0.721	-0.416	0.000
C4	0.000	2.166	0.000
C5	1.876	-1.083	0.000
C6	-1.876	-1.083	0.000
H7	-0.927	2.720	0.000
H8	0.927	2.720	0.000
H9	2.820	-0.557	0.000
H10	1.892	-2.163	0.000
H11	-1.892	-2.163	0.000
H12	-2.820	-0.557	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4423	1.4423	1.3332	2.6811	2.6811	2.1031	2.1031	3.1436	3.5435	3.5435	3.1436
C2	1.4423		1.4423	2.6811	1.3332	2.6811	3.5435	3.1436	2.1031	2.1031	3.1436	3.5435
C3	1.4423	1.4423		2.6811	2.6811	1.3332	3.1436	3.5435	3.5435	3.1436	2.1031	2.1031
C4	1.3332	2.6811	2.6811		3.7516	3.7516	1.0803	1.0803	3.9200	4.7247	4.7247	3.9200
C5	2.6811	1.3332	2.6811	3.7516		3.7516	4.7247	3.9200	1.0803	1.0803	3.9200	4.7247
C6	2.6811	2.6811	1.3332	3.7516	3.7516		3.9200	4.7247	4.7247	3.9200	1.0803	1.0803
H7	2.1031	3.5435	3.1436	1.0803	4.7247	3.9200		1.8542	4.9781	5.6391	4.9781	3.7849
H8	2.1031	3.1436	3.5435	1.0803	3.9200	4.7247	1.8542		3.7849	4.9781	5.6391	4.9781
H9	3.1436	2.1031	3.5435	3.9200	1.0803	4.7247	4.9781	3.7849		1.8542	4.9781	5.6391
H10	3.5435	2.1031	3.1436	4.7247	1.0803	3.9200	5.6391	4.9781	1.8542		3.7849	4.9781
H11	3.5435	3.1436	2.1031	4.7247	3.9200	1.0803	4.9781	5.6391	4.9781	3.7849		1.8542
H12	3.1436	3.5435	2.1031	3.9200	4.7247	1.0803	3.7849	4.9781	5.6391	4.9781	1.8542

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	60.000		C1	C2	C5	150.000
C1	C3	C2	60.000		C1	C3	C6	150.000
C1	C4	H7	120.883		C1	C4	H8	120.883
C2	C1	C3	60.000		C2	C1	C4	150.000
C2	C3	C6	150.000		C2	C5	H9	120.884
C2	C5	H10	120.883		C3	C1	C4	150.000
C3	C2	C5	150.000		C3	C6	H11	120.883
C3	C6	H12	120.884		H7	C4	H8	118.233
H9	C5	H10	118.233		H11	C6	H12	118.233