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	hartrees
Energy at 0K	-233.893522
Energy at 298.15K
HF Energy	-233.016661
Nuclear repulsion energy	245.535060

Atom	x (Å)	y (Å)	z (Å)
C1	-0.201	1.425	0.000
C2	-0.917	-1.282	0.000
C3	0.294	0.631	1.221
C4	0.294	0.631	-1.221
C5	0.294	-0.808	0.753
C6	0.294	-0.808	-0.753
H7	-1.109	-2.345	0.000
H8	-1.812	-0.674	0.000
H9	-1.290	1.472	0.000
H10	0.163	2.451	0.000
H11	-0.333	0.795	2.098
H12	-0.333	0.795	-2.098
H13	1.313	0.923	-1.481
H14	1.313	0.923	1.481
H15	0.872	-1.535	1.307
H16	0.872	-1.535	-1.307

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		2.7994	1.5380	1.5380	2.4082	2.4082	3.8773	2.6454	1.0895	1.0888	2.1947	2.1947	2.1767	2.1767	3.4090	3.4090
C2	2.7994		2.5716	2.5716	1.5019	1.5019	1.0804	1.0818	2.7789	3.8856	3.0092	3.0092	3.4680	3.4680	2.2296	2.2296
C3	1.5380	2.5716		2.4413	1.5136	2.4425	3.5088	2.7615	2.1691	2.1955	1.0908	3.3816	2.9026	1.0917	2.2437	3.3784
C4	1.5380	2.5716	2.4413		2.4425	1.5136	3.5088	2.7615	2.1691	2.1955	3.3816	1.0908	1.0917	2.9026	3.3784	2.2437
C5	2.4082	1.5019	1.5136	2.4425		1.5052	2.2122	2.2401	2.8767	3.3479	2.1851	3.3304	3.0048	2.1375	1.0813	2.2589
C6	2.4082	1.5019	2.4425	1.5136	1.5052		2.2122	2.2401	2.8767	3.3479	3.3304	2.1851	2.1375	3.0048	2.2589	1.0813
H7	3.8773	1.0804	3.5088	3.5088	2.2122	2.2122		1.8129	3.8213	4.9615	3.8552	3.8552	4.3289	4.3289	2.5071	2.5071
H8	2.6454	1.0818	2.7615	2.7615	2.2401	2.2401	1.8129		2.2086	3.6963	2.9575	2.9575	3.8089	3.8089	3.1067	3.1067
H9	1.0895	2.7789	2.1691	2.1691	2.8767	2.8767	3.8213	2.2086		1.7513	2.4035	2.4035	3.0443	3.0443	3.9274	3.9274
H10	1.0888	3.8856	2.1955	2.1955	3.3479	3.3479	4.9615	3.6963	1.7513		2.7187	2.7187	2.4189	2.4189	4.2546	4.2546
H11	2.1947	3.0092	1.0908	3.3816	2.1851	3.3304	3.8552	2.9575	2.4035	2.7187		4.1965	3.9419	1.7622	2.7401	4.2982
H12	2.1947	3.0092	3.3816	1.0908	3.3304	2.1851	3.8552	2.9575	2.4035	2.7187	4.1965		1.7622	3.9419	4.2982	2.7401
H13	2.1767	3.4680	2.9026	1.0917	3.0048	2.1375	4.3289	3.8089	3.0443	2.4189	3.9419	1.7622		2.9628	3.7433	2.5040
H14	2.1767	3.4680	1.0917	2.9026	2.1375	3.0048	4.3289	3.8089	3.0443	2.4189	1.7622	3.9419	2.9628		2.5040	3.7433
H15	3.4090	2.2296	2.2437	3.3784	1.0813	2.2589	2.5071	3.1067	3.9274	4.2546	2.7401	4.2982	3.7433	2.5040		2.6132
H16	3.4090	2.2296	3.3784	2.2437	2.2589	1.0813	2.5071	3.1067	3.9274	4.2546	4.2982	2.7401	2.5040	3.7433	2.6132

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	104.211	C1	C3	H11	112.087
C1	C3	H14	110.587	C1	C4	C6	104.211
C1	C4	H12	112.087	C1	C4	H13	110.587
C2	C5	C3	117.031	C2	C5	C6	59.927
C2	C5	H15	118.421	C2	C6	C4	117.031
C2	C6	C5	59.927	C2	C6	H16	118.421
C3	C1	C4	105.062	C3	C1	H9	110.120
C3	C1	H10	112.276	C3	C5	C6	108.012
C3	C5	H15	118.735	C4	C1	H9	110.120
C4	C1	H10	112.276	C4	C6	C5	108.012
C4	C6	H16	118.735	C5	C2	C6	60.146
C5	C2	H7	116.945	C5	C2	H8	119.332
C5	C3	H11	113.063	C5	C3	H14	109.189
C5	C6	H16	120.818	C6	C2	H7	116.945
C6	C2	H8	119.332	C6	C4	H12	113.063
C6	C4	H13	109.189	C6	C5	H15	120.818
H7	C2	H8	113.948	H9	C1	H10	107.020
H11	C3	H14	107.688	H12	C4	H13	107.688

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

using model chemistry: MP2=FULL/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: MP2=FULL/6-31G**

States and conformations

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