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	hartrees
Energy at 0K	-233.306599
Energy at 298.15K
HF Energy	-233.306599
Nuclear repulsion energy	243.874868

Atom	x (Å)	y (Å)	z (Å)
C1	-0.187	1.440	0.000
C2	-0.933	-1.279	0.000
C3	0.295	0.629	1.233
C4	0.295	0.629	-1.233
C5	0.295	-0.818	0.760
C6	0.295	-0.818	-0.760
H7	-1.136	-2.344	0.000
H8	-1.822	-0.657	0.000
H9	-1.280	1.507	0.000
H10	0.207	2.460	0.000
H11	-0.350	0.790	2.104
H12	-0.350	0.790	-2.104
H13	1.318	0.919	-1.502
H14	1.318	0.919	1.502
H15	0.872	-1.546	1.316
H16	0.872	-1.546	-1.316

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		2.8189	1.5520	1.5520	2.4300	2.4300	3.9011	2.6587	1.0951	1.0939	2.2083	2.2083	2.1892	2.1892	3.4303	3.4303
C2	2.8189		2.5818	2.5818	1.5152	1.5152	1.0846	1.0848	2.8076	3.9088	3.0075	3.0075	3.4857	3.4857	2.2495	2.2495
C3	1.5520	2.5818		2.4654	1.5221	2.4623	3.5222	2.7663	2.1841	2.2089	1.0954	3.4022	2.9341	1.0971	2.2518	3.4000
C4	1.5520	2.5818	2.4654		2.4623	1.5221	3.5222	2.7663	2.1841	2.2089	3.4022	1.0954	1.0971	2.9341	3.4000	2.2518
C5	2.4300	1.5152	1.5221	2.4623		1.5194	2.2256	2.2541	2.9089	3.3656	2.1920	3.3465	3.0293	2.1478	1.0831	2.2744
C6	2.4300	1.5152	2.4623	1.5221	1.5194		2.2256	2.2541	2.9089	3.3656	3.3465	2.1920	2.1478	3.0293	2.2744	1.0831
H7	3.9011	1.0846	3.5222	3.5222	2.2256	2.2256		1.8212	3.8541	4.9884	3.8556	3.8556	4.3501	4.3501	2.5300	2.5300
H8	2.6587	1.0848	2.7663	2.7663	2.2541	2.2541	1.8212		2.2311	3.7194	2.9474	2.9474	3.8205	3.8205	3.1269	3.1269
H9	1.0951	2.8076	2.1841	2.1841	2.9089	2.9089	3.8541	2.2311		1.7666	2.4101	2.4101	3.0582	3.0582	3.9604	3.9604
H10	1.0939	3.9088	2.2089	2.2089	3.3656	3.3656	4.9884	3.7194	1.7666		2.7437	2.7437	2.4217	2.4217	4.2684	4.2684
H11	2.2083	3.0075	1.0954	3.4022	2.1920	3.3465	3.8556	2.9474	2.4101	2.7437		4.2082	3.9750	1.7776	2.7506	4.3178
H12	2.2083	3.0075	3.4022	1.0954	3.3465	2.1920	3.8556	2.9474	2.4101	2.7437	4.2082		1.7776	3.9750	4.3178	2.7506
H13	2.1892	3.4857	2.9341	1.0971	3.0293	2.1478	4.3501	3.8205	3.0582	2.4217	3.9750	1.7776		3.0038	3.7701	2.5113
H14	2.1892	3.4857	1.0971	2.9341	2.1478	3.0293	4.3501	3.8205	3.0582	2.4217	1.7776	3.9750	3.0038		2.5113	3.7701
H15	3.4303	2.2495	2.2518	3.4000	1.0831	2.2744	2.5300	3.1269	3.9604	4.2684	2.7506	4.3178	3.7701	2.5113		2.6323
H16	3.4303	2.2495	3.4000	2.2518	2.2744	1.0831	2.5300	3.1269	3.9604	4.2684	4.3178	2.7506	2.5113	3.7701	2.6323

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	104.456	C1	C3	H11	111.895
C1	C3	H14	110.277	C1	C4	C6	104.456
C1	C4	H12	111.895	C1	C4	H13	110.277
C2	C5	C3	116.430	C2	C5	C6	59.909
C2	C5	H15	118.996	C2	C6	C4	116.430
C2	C6	C5	59.909	C2	C6	H16	118.996
C3	C1	C4	105.173	C3	C1	H9	109.996
C3	C1	H10	112.034	C3	C5	C6	108.104
C3	C5	H15	118.638	C4	C1	H9	109.996
C4	C1	H10	112.034	C4	C6	C5	108.104
C4	C6	H16	118.638	C5	C2	C6	60.182
C5	C2	H7	116.785	C5	C2	H8	119.295
C5	C3	H11	112.726	C5	C3	H14	109.092
C5	C6	H16	120.914	C6	C2	H7	116.785
C6	C2	H8	119.295	C6	C4	H12	112.726
C6	C4	H13	109.092	C6	C5	H15	120.914
H7	C2	H8	114.174	H9	C1	H10	107.617
H11	C3	H14	108.342	H12	C4	H13	108.342

Number	Element	Mulliken
1	C	-0.463
2	C	-0.405
3	C	-0.394
4	C	-0.394
5	C	-0.270
6	C	-0.270
7	H	0.228
8	H	0.221
9	H	0.221
10	H	0.221
11	H	0.218
12	H	0.218
13	H	0.219
14	H	0.219
15	H	0.217
16	H	0.217

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

using model chemistry: mPW1PW91/3-21G

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
	0.161	0.086	0.000	0.182
CHELPG
AIM
ESP

	x	y	z
x	7.567	0.319	0.000
y	0.319	8.400	0.000
z	0.000	0.000	8.028

<r²>	141.625
(<r²>)^1/2	11.901

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

using model chemistry: mPW1PW91/3-21G

States and conformations

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