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	hartrees
Energy at 0K	-233.222405
Energy at 298.15K
HF Energy	-233.222405
Nuclear repulsion energy	244.514974

Atom	x (Å)	y (Å)	z (Å)
C1	-0.201	1.427	0.000
C2	-0.930	-1.265	0.000
C3	0.298	0.628	1.230
C4	0.298	0.628	-1.230
C5	0.298	-0.816	0.758
C6	0.298	-0.816	-0.758
H7	-1.144	-2.327	0.000
H8	-1.811	-0.634	0.000
H9	-1.294	1.469	0.000
H10	0.172	2.453	0.000
H11	-0.340	0.785	2.104
H12	-0.340	0.785	-2.104
H13	1.321	0.923	-1.489
H14	1.321	0.923	1.489
H15	0.872	-1.545	1.314
H16	0.872	-1.545	-1.314

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		2.7892	1.5491	1.5491	2.4192	2.4192	3.8703	2.6152	1.0936	1.0920	2.2035	2.2035	2.1877	2.1877	3.4215	3.4215
C2	2.7892		2.5703	2.5703	1.5123	1.5123	1.0828	1.0837	2.7585	3.8785	2.9966	2.9966	3.4750	3.4750	2.2478	2.2478
C3	1.5491	2.5703		2.4594	1.5185	2.4566	3.5104	2.7485	2.1805	2.2046	1.0935	3.3974	2.9197	1.0952	2.2486	3.3937
C4	1.5491	2.5703	2.4594		2.4566	1.5185	3.5104	2.7485	2.1805	2.2046	3.3974	1.0935	1.0952	2.9197	3.3937	2.2486
C5	2.4192	1.5123	1.5185	2.4566		1.5163	2.2224	2.2490	2.8861	3.3580	2.1865	3.3406	3.0199	2.1456	1.0814	2.2700
C6	2.4192	1.5123	2.4566	1.5185	1.5163		2.2224	2.2490	2.8861	3.3580	3.3406	2.1865	2.1456	3.0199	2.2700	1.0814
H7	3.8703	1.0828	3.5104	3.5104	2.2224	2.2224		1.8198	3.7990	4.9579	3.8417	3.8417	4.3424	4.3424	2.5302	2.5302
H8	2.6152	1.0837	2.7485	2.7485	2.2490	2.2490	1.8198		2.1657	3.6690	2.9333	2.9333	3.8014	3.8014	3.1233	3.1233
H9	1.0936	2.7585	2.1805	2.1805	2.8861	2.8861	3.7990	2.1657		1.7651	2.4088	2.4088	3.0577	3.0577	3.9369	3.9369
H10	1.0920	3.8785	2.2046	2.2046	3.3580	3.3580	4.9579	3.6690	1.7651		2.7327	2.7327	2.4245	2.4245	4.2662	4.2662
H11	2.2035	2.9966	1.0935	3.3974	2.1865	3.3406	3.8417	2.9333	2.4088	2.7327		4.2070	3.9602	1.7757	2.7427	4.3099
H12	2.2035	2.9966	3.3974	1.0935	3.3406	2.1865	3.8417	2.9333	2.4088	2.7327	4.2070		1.7757	3.9602	4.3099	2.7427
H13	2.1877	3.4750	2.9197	1.0952	3.0199	2.1456	4.3424	3.8014	3.0577	2.4245	3.9602	1.7757		2.9784	3.7615	2.5148
H14	2.1877	3.4750	1.0952	2.9197	2.1456	3.0199	4.3424	3.8014	3.0577	2.4245	1.7757	3.9602	2.9784		2.5148	3.7615
H15	3.4215	2.2478	2.2486	3.3937	1.0814	2.2700	2.5302	3.1233	3.9369	4.2662	2.7427	4.3099	3.7615	2.5148		2.6271
H16	3.4215	2.2478	3.3937	2.2486	2.2700	1.0814	2.5302	3.1233	3.9369	4.2662	4.3099	2.7427	2.5148	3.7615	2.6271

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	104.107	C1	C3	H11	111.833
C1	C3	H14	110.467	C1	C4	C6	104.107
C1	C4	H12	111.833	C1	C4	H13	110.467
C2	C5	C3	116.000	C2	C5	C6	59.913
C2	C5	H15	119.215	C2	C6	C4	116.000
C2	C6	C5	59.913	C2	C6	H16	119.215
C3	C1	C4	105.085	C3	C1	H9	110.001
C3	C1	H10	112.016	C3	C5	C6	108.092
C3	C5	H15	118.779	C4	C1	H9	110.001
C4	C1	H10	112.016	C4	C6	C5	108.092
C4	C6	H16	118.779	C5	C2	C6	60.173
C5	C2	H7	116.856	C5	C2	H8	119.147
C5	C3	H11	112.656	C5	C3	H14	109.279
C5	C6	H16	120.907	C6	C2	H7	116.856
C6	C2	H8	119.147	C6	C4	H12	112.656
C6	C4	H13	109.279	C6	C5	H15	120.907
H7	C2	H8	114.271	H9	C1	H10	107.724
H11	C3	H14	108.446	H12	C4	H13	108.446

Number	Element	Mulliken
1	C	-0.456
2	C	-0.390
3	C	-0.378
4	C	-0.378
5	C	-0.269
6	C	-0.269
7	H	0.222
8	H	0.215
9	H	0.215
10	H	0.216
11	H	0.212
12	H	0.212
13	H	0.213
14	H	0.213
15	H	0.212
16	H	0.212

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

using model chemistry: B1B95/3-21G

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	0.082	0.000	0.181
CHELPG
AIM
ESP

	x	y	z
x	7.570	0.316	0.000
y	0.316	8.413	0.000
z	0.000	0.000	8.026

<r²>	140.822
(<r²>)^1/2	11.867

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

using model chemistry: B1B95/3-21G

States and conformations

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