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	hartrees
Energy at 0K	-233.922637
Energy at 298.15K
HF Energy	-233.016594
Nuclear repulsion energy	244.574906

Atom	x (Å)	y (Å)	z (Å)
C1	-0.188	1.439	0.000
C2	-0.921	-1.293	0.000
C3	0.291	0.633	1.227
C4	0.291	0.633	-1.227
C5	0.291	-0.813	0.755
C6	0.291	-0.813	-0.755
H7	-1.110	-2.359	0.000
H8	-1.822	-0.690	0.000
H9	-1.277	1.510	0.000
H10	0.197	2.460	0.000
H11	-0.342	0.799	2.102
H12	-0.342	0.799	-2.102
H13	1.311	0.921	-1.500
H14	1.311	0.921	1.500
H15	0.870	-1.539	1.311
H16	0.870	-1.539	-1.311

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		2.8290	1.5445	1.5445	2.4233	2.4233	3.9085	2.6846	1.0920	1.0910	2.2030	2.2030	2.1825	2.1825	3.4223	3.4223
C2	2.8290		2.5854	2.5854	1.5067	1.5067	1.0825	1.0838	2.8258	3.9162	3.0213	3.0213	3.4832	3.4832	2.2340	2.2340
C3	1.5445	2.5854		2.4541	1.5211	2.4532	3.5240	2.7790	2.1763	2.2034	1.0929	3.3929	2.9254	1.0940	2.2498	3.3908
C4	1.5445	2.5854	2.4541		2.4532	1.5211	3.5240	2.7790	2.1763	2.2034	3.3929	1.0929	1.0940	2.9254	3.3908	2.2498
C5	2.4233	1.5067	1.5211	2.4532		1.5095	2.2185	2.2475	2.9032	3.3607	2.1941	3.3407	3.0214	2.1451	1.0830	2.2653
C6	2.4233	1.5067	2.4532	1.5211	1.5095		2.2185	2.2475	2.9032	3.3607	3.3407	2.1941	2.1451	3.0214	2.2653	1.0830
H7	3.9085	1.0825	3.5240	3.5240	2.2185	2.2185		1.8142	3.8728	4.9931	3.8700	3.8700	4.3434	4.3434	2.5124	2.5124
H8	2.6846	1.0838	2.7790	2.7790	2.2475	2.2475	1.8142		2.2671	3.7420	2.9708	2.9708	3.8290	3.8290	3.1130	3.1130
H9	1.0920	2.8258	2.1763	2.1763	2.9032	2.9032	3.8728	2.2671		1.7536	2.4083	2.4083	3.0488	3.0488	3.9540	3.9540
H10	1.0910	3.9162	2.2034	2.2034	3.3607	3.3607	4.9931	3.7420	1.7536		2.7332	2.7332	2.4209	2.4209	4.2630	4.2630
H11	2.2030	3.0213	1.0929	3.3929	2.1941	3.3407	3.8700	2.9708	2.4083	2.7332		4.2041	3.9649	1.7636	2.7500	4.3114
H12	2.2030	3.0213	3.3929	1.0929	3.3407	2.1941	3.8700	2.9708	2.4083	2.7332	4.2041		1.7636	3.9649	4.3114	2.7500
H13	2.1825	3.4832	2.9254	1.0940	3.0214	2.1451	4.3434	3.8290	3.0488	2.4209	3.9649	1.7636		2.9995	3.7616	2.5066
H14	2.1825	3.4832	1.0940	2.9254	2.1451	3.0214	4.3434	3.8290	3.0488	2.4209	1.7636	3.9649	2.9995		2.5066	3.7616
H15	3.4223	2.2340	2.2498	3.3908	1.0830	2.2653	2.5124	3.1130	3.9540	4.2630	2.7500	4.3114	3.7616	2.5066		2.6225
H16	3.4223	2.2340	3.3908	2.2498	2.2653	1.0830	2.5124	3.1130	3.9540	4.2630	4.3114	2.7500	2.5066	3.7616	2.6225

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	104.459	C1	C3	H11	112.155
C1	C3	H14	110.453	C1	C4	C6	104.459
C1	C4	H12	112.155	C1	C4	H13	110.453
C2	C5	C3	117.273	C2	C5	C6	59.940
C2	C5	H15	118.310	C2	C6	C4	117.273
C2	C6	C5	59.940	C2	C6	H16	118.310
C3	C1	C4	105.209	C3	C1	H9	110.083
C3	C1	H10	112.305	C3	C5	C6	108.091
C3	C5	H15	118.557	C4	C1	H9	110.083
C4	C1	H10	112.305	C4	C6	C5	108.091
C4	C6	H16	118.557	C5	C2	C6	60.120
C5	C2	H7	116.980	C5	C2	H8	119.466
C5	C3	H11	113.129	C5	C3	H14	109.133
C5	C6	H16	120.921	C6	C2	H7	116.980
C6	C2	H8	119.466	C6	C4	H12	113.129
C6	C4	H13	109.133	C6	C5	H15	120.921
H7	C2	H8	113.752	H9	C1	H10	106.891
H11	C3	H14	107.499	H12	C4	H13	107.499

All results from a given calculation for C₆H₁₀ (Bicyclo[3.1.0]hexane)

using model chemistry: QCISD/6-31G**

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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All results from a given calculation for C6H10 (Bicyclo[3.1.0]hexane)

using model chemistry: QCISD/6-31G**

States and conformations

All results from a given calculation for C₆H₁₀ (Bicyclo[3.1.0]hexane)