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	hartrees
Energy at 0K	-233.902892
Energy at 298.15K
HF Energy	-233.019047
Nuclear repulsion energy	245.239461

Atom	x (Å)	y (Å)	z (Å)
C1	-0.197	1.429	0.000
C2	-0.919	-1.284	0.000
C3	0.293	0.631	1.222
C4	0.293	0.631	-1.222
C5	0.293	-0.809	0.754
C6	0.293	-0.809	-0.754
H7	-1.110	-2.349	0.000
H8	-1.815	-0.676	0.000
H9	-1.286	1.484	0.000
H10	0.175	2.453	0.000
H11	-0.338	0.795	2.098
H12	-0.338	0.795	-2.098
H13	1.313	0.921	-1.487
H14	1.313	0.921	1.487
H15	0.873	-1.537	1.306
H16	0.873	-1.537	-1.306

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		2.8076	1.5396	1.5396	2.4120	2.4120	3.8862	2.6547	1.0902	1.0896	2.1963	2.1963	2.1793	2.1793	3.4127	3.4127
C2	2.8076		2.5756	2.5756	1.5043	1.5043	1.0812	1.0827	2.7930	3.8941	3.0106	3.0106	3.4720	3.4720	2.2318	2.2318
C3	1.5396	2.5756		2.4446	1.5151	2.4454	3.5134	2.7653	2.1714	2.1968	1.0916	3.3838	2.9091	1.0925	2.2460	3.3811
C4	1.5396	2.5756	2.4446		2.4454	1.5151	3.5134	2.7653	2.1714	2.1968	3.3838	1.0916	1.0925	2.9091	3.3811	2.2460
C5	2.4120	1.5043	1.5151	2.4454		1.5071	2.2151	2.2425	2.8849	3.3503	2.1862	3.3322	3.0087	2.1379	1.0820	2.2602
C6	2.4120	1.5043	2.4454	1.5151	1.5071		2.2151	2.2425	2.8849	3.3503	3.3322	2.1862	2.1379	3.0087	2.2602	1.0820
H7	3.8862	1.0812	3.5134	3.5134	2.2151	2.2151		1.8147	3.8370	4.9705	3.8575	3.8575	4.3325	4.3325	2.5095	2.5095
H8	2.6547	1.0827	2.7653	2.7653	2.2425	2.2425	1.8147		2.2243	3.7080	2.9578	2.9578	3.8135	3.8135	3.1096	3.1096
H9	1.0902	2.7930	2.1714	2.1714	2.8849	2.8849	3.8370	2.2243		1.7526	2.4036	2.4036	3.0467	3.0467	3.9363	3.9363
H10	1.0896	3.8941	2.1968	2.1968	3.3503	3.3503	4.9705	3.7080	1.7526		2.7229	2.7229	2.4195	2.4195	4.2559	4.2559
H11	2.1963	3.0106	1.0916	3.3838	2.1862	3.3322	3.8575	2.9578	2.4036	2.7229		4.1963	3.9487	1.7645	2.7438	4.3003
H12	2.1963	3.0106	3.3838	1.0916	3.3322	2.1862	3.8575	2.9578	2.4036	2.7229	4.1963		1.7645	3.9487	4.3003	2.7438
H13	2.1793	3.4720	2.9091	1.0925	3.0087	2.1379	4.3325	3.8135	3.0467	2.4195	3.9487	1.7645		2.9737	3.7464	2.5032
H14	2.1793	3.4720	1.0925	2.9091	2.1379	3.0087	4.3325	3.8135	3.0467	2.4195	1.7645	3.9487	2.9737		2.5032	3.7464
H15	3.4127	2.2318	2.2460	3.3811	1.0820	2.2602	2.5095	3.1096	3.9363	4.2559	2.7438	4.3003	3.7464	2.5032		2.6128
H16	3.4127	2.2318	3.3811	2.2460	2.2602	1.0820	2.5095	3.1096	3.9363	4.2559	4.3003	2.7438	2.5032	3.7464	2.6128

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	104.294	C1	C3	H11	112.051
C1	C3	H14	110.634	C1	C4	C6	104.294
C1	C4	H12	112.051	C1	C4	H13	110.634
C2	C5	C3	117.081	C2	C5	C6	59.939
C2	C5	H15	118.376	C2	C6	C4	117.081
C2	C6	C5	59.939	C2	C6	H16	118.376
C3	C1	C4	105.106	C3	C1	H9	110.151
C3	C1	H10	112.218	C3	C5	C6	108.022
C3	C5	H15	118.770	C4	C1	H9	110.151
C4	C1	H10	112.218	C4	C6	C5	108.022
C4	C6	H16	118.770	C5	C2	C6	60.123
C5	C2	H7	116.954	C5	C2	H8	119.292
C5	C3	H11	112.993	C5	C3	H14	109.070
C5	C6	H16	120.726	C6	C2	H7	116.954
C6	C2	H8	119.292	C6	C4	H12	112.993
C6	C4	H13	109.070	C6	C5	H15	120.726
H7	C2	H8	113.995	H9	C1	H10	107.033
H11	C3	H14	107.780	H12	C4	H13	107.780

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

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

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/6-31+G**

States and conformations

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