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	hartrees
Energy at 0K	-234.626772
Energy at 298.15K
HF Energy	-234.626772
Nuclear repulsion energy	245.083019

Atom	x (Å)	y (Å)	z (Å)
C1	-0.180	1.439	0.000
C2	-0.919	-1.293	0.000
C3	0.288	0.630	1.223
C4	0.288	0.630	-1.223
C5	0.288	-0.810	0.753
C6	0.288	-0.810	-0.753
H7	-1.104	-2.361	0.000
H8	-1.824	-0.693	0.000
H9	-1.269	1.527	0.000
H10	0.215	2.457	0.000
H11	-0.348	0.798	2.097
H12	-0.348	0.798	-2.097
H13	1.307	0.915	-1.504
H14	1.307	0.915	1.504
H15	0.870	-1.537	1.309
H16	0.870	-1.537	-1.309

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		2.8298	1.5391	1.5391	2.4178	2.4178	3.9103	2.6921	1.0925	1.0915	2.1989	2.1989	2.1789	2.1789	3.4167	3.4167
C2	2.8298		2.5792	2.5792	1.5025	1.5025	1.0839	1.0853	2.8408	3.9169	3.0154	3.0154	3.4775	3.4775	2.2305	2.2305
C3	1.5391	2.5792		2.4462	1.5157	2.4457	3.5187	2.7764	2.1734	2.1992	1.0937	3.3844	2.9249	1.0947	2.2460	3.3839
C4	1.5391	2.5792	2.4462		2.4457	1.5157	3.5187	2.7764	2.1734	2.1992	3.3844	1.0937	1.0947	2.9249	3.3839	2.2460
C5	2.4178	1.5025	1.5157	2.4457		1.5061	2.2155	2.2454	2.9075	3.3536	2.1903	3.3336	3.0181	2.1400	1.0844	2.2627
C6	2.4178	1.5025	2.4457	1.5157	1.5061		2.2155	2.2454	2.9075	3.3536	3.3336	2.1903	2.1400	3.0181	2.2627	1.0844
H7	3.9103	1.0839	3.5187	3.5187	2.2155	2.2155		1.8165	3.8907	4.9945	3.8658	3.8658	4.3366	4.3366	2.5077	2.5077
H8	2.6921	1.0853	2.7764	2.7764	2.2454	2.2454	1.8165		2.2879	3.7517	2.9659	2.9659	3.8277	3.8277	3.1118	3.1118
H9	1.0925	2.8408	2.1734	2.1734	2.9075	2.9075	3.8907	2.2879		1.7508	2.4030	2.4030	3.0450	3.0450	3.9592	3.9592
H10	1.0915	3.9169	2.1992	2.1992	3.3536	3.3536	4.9945	3.7517	1.7508		2.7320	2.7320	2.4149	2.4149	4.2538	4.2538
H11	2.1989	3.0154	1.0937	3.3844	2.1903	3.3336	3.8658	2.9659	2.4030	2.7320		4.1933	3.9645	1.7624	2.7489	4.3056
H12	2.1989	3.0154	3.3844	1.0937	3.3336	2.1903	3.8658	2.9659	2.4030	2.7320	4.1933		1.7624	3.9645	4.3056	2.7489
H13	2.1789	3.4775	2.9249	1.0947	3.0181	2.1400	4.3366	3.8277	3.0450	2.4149	3.9645	1.7624		3.0074	3.7575	2.4986
H14	2.1789	3.4775	1.0947	2.9249	2.1400	3.0181	4.3366	3.8277	3.0450	2.4149	1.7624	3.9645	3.0074		2.4986	3.7575
H15	3.4167	2.2305	2.2460	3.3839	1.0844	2.2627	2.5077	3.1118	3.9592	4.2538	2.7489	4.3056	3.7575	2.4986		2.6188
H16	3.4167	2.2305	3.3839	2.2460	2.2627	1.0844	2.5077	3.1118	3.9592	4.2538	4.3056	2.7489	2.4986	3.7575	2.6188

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	104.649	C1	C3	H11	112.167
C1	C3	H14	110.506	C1	C4	C6	104.649
C1	C4	H12	112.167	C1	C4	H13	110.506
C2	C5	C3	117.418	C2	C5	C6	59.922
C2	C5	H15	118.239	C2	C6	C4	117.418
C2	C6	C5	59.922	C2	C6	H16	118.239
C3	C1	C4	105.256	C3	C1	H9	110.203
C3	C1	H10	112.324	C3	C5	C6	108.068
C3	C5	H15	118.554	C4	C1	H9	110.203
C4	C1	H10	112.324	C4	C6	C5	108.068
C4	C6	H16	118.554	C5	C2	C6	60.156
C5	C2	H7	116.943	C5	C2	H8	119.508
C5	C3	H11	113.165	C5	C3	H14	109.064
C5	C6	H16	120.867	C6	C2	H7	116.943
C6	C2	H8	119.508	C6	C4	H12	113.165
C6	C4	H13	109.064	C6	C5	H15	120.867
H7	C2	H8	113.730	H9	C1	H10	106.583
H11	C3	H14	107.287	H12	C4	H13	107.287

Number	Element	Mulliken
1	C	-0.533
2	C	-0.439
3	C	-0.374
4	C	-0.374
5	C	-0.248
6	C	-0.248
7	H	0.232
8	H	0.224
9	H	0.227
10	H	0.227
11	H	0.222
12	H	0.222
13	H	0.219
14	H	0.219
15	H	0.212
16	H	0.212

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

using model chemistry: mPW1PW91/6-311G*

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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	x	y	z	Total
	0.180	0.062	0.000	0.190
CHELPG
AIM
ESP

	x	y	z
x	8.445	0.303	0.000
y	0.303	9.488	0.000
z	0.000	0.000	9.153

<r²>	141.100
(<r²>)^1/2	11.879

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

using model chemistry: mPW1PW91/6-311G*

States and conformations

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