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	hartrees
Energy at 0K	-233.989117
Energy at 298.15K
HF Energy	-233.027668
Nuclear repulsion energy	245.208725

Atom	x (Å)	y (Å)	z (Å)
C1	-0.205	1.425	0.000
C2	-0.919	-1.279	0.000
C3	0.296	0.631	1.222
C4	0.296	0.631	-1.222
C5	0.296	-0.810	0.754
C6	0.296	-0.810	-0.754
H7	-1.113	-2.344	0.000
H8	-1.813	-0.666	0.000
H9	-1.296	1.471	0.000
H10	0.157	2.454	0.000
H11	-0.331	0.796	2.103
H12	-0.331	0.796	-2.103
H13	1.317	0.925	-1.482
H14	1.317	0.925	1.482
H15	0.871	-1.540	1.309
H16	0.871	-1.540	-1.309

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		2.7969	1.5410	1.5410	2.4113	2.4113	3.8771	2.6383	1.0918	1.0909	2.1983	2.1983	2.1824	2.1824	3.4153	3.4153
C2	2.7969		2.5729	2.5729	1.5049	1.5049	1.0826	1.0840	2.7759	3.8852	3.0121	3.0121	3.4723	3.4723	2.2334	2.2334
C3	1.5410	2.5729		2.4445	1.5154	2.4459	3.5117	2.7616	2.1754	2.1991	1.0930	3.3873	2.9057	1.0940	2.2480	3.3846
C4	1.5410	2.5729	2.4445		2.4459	1.5154	3.5117	2.7616	2.1754	2.1991	3.3873	1.0930	1.0940	2.9057	3.3846	2.2480
C5	2.4113	1.5049	1.5154	2.4459		1.5080	2.2153	2.2445	2.8818	3.3529	2.1886	3.3363	3.0090	2.1411	1.0829	2.2632
C6	2.4113	1.5049	2.4459	1.5154	1.5080		2.2153	2.2445	2.8818	3.3529	3.3363	2.1886	2.1411	3.0090	2.2632	1.0829
H7	3.8771	1.0826	3.5117	3.5117	2.2153	2.2153		1.8181	3.8196	4.9635	3.8591	3.8591	4.3350	4.3350	2.5097	2.5097
H8	2.6383	1.0840	2.7616	2.7616	2.2445	2.2445	1.8181		2.1992	3.6904	2.9593	2.9593	3.8118	3.8118	3.1121	3.1121
H9	1.0918	2.7759	2.1754	2.1754	2.8818	2.8818	3.8196	2.1992		1.7541	2.4100	2.4100	3.0531	3.0531	3.9341	3.9341
H10	1.0909	3.8852	2.1991	2.1991	3.3529	3.3529	4.9635	3.6904	1.7541		2.7219	2.7219	2.4248	2.4248	4.2636	4.2636
H11	2.1983	3.0121	1.0930	3.3873	2.1886	3.3363	3.8591	2.9593	2.4100	2.7219		4.2052	3.9474	1.7654	2.7441	4.3062
H12	2.1983	3.0121	3.3873	1.0930	3.3363	2.1886	3.8591	2.9593	2.4100	2.7219	4.2052		1.7654	3.9474	4.3062	2.7441
H13	2.1824	3.4723	2.9057	1.0940	3.0090	2.1411	4.3350	3.8118	3.0531	2.4248	3.9474	1.7654		2.9643	3.7510	2.5113
H14	2.1824	3.4723	1.0940	2.9057	2.1411	3.0090	4.3350	3.8118	3.0531	2.4248	1.7654	3.9474	2.9643		2.5113	3.7510
H15	3.4153	2.2334	2.2480	3.3846	1.0829	2.2632	2.5097	3.1121	3.9341	4.2636	2.7441	4.3062	3.7510	2.5113		2.6190
H16	3.4153	2.2334	3.3846	2.2480	2.2632	1.0829	2.5097	3.1121	3.9341	4.2636	4.3062	2.7441	2.5113	3.7510	2.6190

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	104.170	C1	C3	H11	112.026
C1	C3	H14	110.689	C1	C4	C6	104.170
C1	C4	H12	112.026	C1	C4	H13	110.689
C2	C5	C3	116.827	C2	C5	C6	59.933
C2	C5	H15	118.410	C2	C6	C4	116.827
C2	C6	C5	59.933	C2	C6	H16	118.410
C3	C1	C4	104.962	C3	C1	H9	110.267
C3	C1	H10	112.217	C3	C5	C6	107.999
C3	C5	H15	118.862	C4	C1	H9	110.267
C4	C1	H10	112.217	C4	C6	C5	107.999
C4	C6	H16	118.862	C5	C2	C6	60.134
C5	C2	H7	116.831	C5	C2	H8	119.324
C5	C3	H11	113.085	C5	C3	H14	109.211
C5	C6	H16	120.863	C6	C2	H7	116.831
C6	C2	H8	119.324	C6	C4	H12	113.085
C6	C4	H13	109.211	C6	C5	H15	120.863
H7	C2	H8	114.100	H9	C1	H10	106.955
H11	C3	H14	107.651	H12	C4	H13	107.651

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

using model chemistry: MP2/6-31G(2df,p)

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: MP2/6-31G(2df,p)

States and conformations

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