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	hartrees
Energy at 0K	-234.651839
Energy at 298.15K
HF Energy	-234.651839
Nuclear repulsion energy	243.509561

Atom	x (Å)	y (Å)	z (Å)
C1	-0.170	1.457	0.000
C2	-0.925	-1.309	0.000
C3	0.287	0.635	1.232
C4	0.287	0.635	-1.232
C5	0.287	-0.816	0.757
C6	0.287	-0.816	-0.757
H7	-1.104	-2.381	0.000
H8	-1.836	-0.715	0.000
H9	-1.260	1.563	0.000
H10	0.242	2.471	0.000
H11	-0.356	0.804	2.104
H12	-0.356	0.804	-2.104
H13	1.308	0.915	-1.522
H14	1.308	0.915	1.522
H15	0.870	-1.542	1.317
H16	0.870	-1.542	-1.317

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		2.8674	1.5503	1.5503	2.4392	2.4392	3.9503	2.7376	1.0952	1.0946	2.2113	2.2113	2.1896	2.1896	3.4373	3.4373
C2	2.8674		2.6010	2.6010	1.5111	1.5111	1.0868	1.0879	2.8914	3.9564	3.0359	3.0359	3.4997	3.4997	2.2387	2.2387
C3	1.5503	2.6010		2.4644	1.5269	2.4621	3.5424	2.8014	2.1846	2.2121	1.0968	3.4023	2.9506	1.0977	2.2555	3.4031
C4	1.5503	2.6010	2.4644		2.4621	1.5269	3.5424	2.8014	2.1846	2.2121	3.4023	1.0968	1.0977	2.9506	3.4031	2.2555
C5	2.4392	1.5111	1.5269	2.4621		1.5137	2.2263	2.2560	2.9368	3.3739	2.2032	3.3504	3.0385	2.1506	1.0872	2.2739
C6	2.4392	1.5111	2.4621	1.5269	1.5137		2.2263	2.2560	2.9368	3.3739	3.3504	2.2032	2.1506	3.0385	2.2739	1.0872
H7	3.9503	1.0868	3.5424	3.5424	2.2263	2.2263		1.8196	3.9469	5.0356	3.8900	3.8900	4.3587	4.3587	2.5174	2.5174
H8	2.7376	1.0879	2.8014	2.8014	2.2560	2.2560	1.8196		2.3495	3.8041	2.9876	2.9876	3.8546	3.8546	3.1215	3.1215
H9	1.0952	2.8914	2.1846	2.1846	2.9368	2.9368	3.9469	2.3495		1.7553	2.4127	2.4127	3.0546	3.0546	3.9894	3.9894
H10	1.0946	3.9564	2.2121	2.2121	3.3739	3.3739	5.0356	3.8041	1.7553		2.7507	2.7507	2.4239	2.4239	4.2709	4.2709
H11	2.2113	3.0359	1.0968	3.4023	2.2032	3.3504	3.8900	2.9876	2.4127	2.7507		4.2088	3.9915	1.7668	2.7620	4.3265
H12	2.2113	3.0359	3.4023	1.0968	3.3504	2.2032	3.8900	2.9876	2.4127	2.7507	4.2088		1.7668	3.9915	4.3265	2.7620
H13	2.1896	3.4997	2.9506	1.0977	3.0385	2.1506	4.3587	3.8546	3.0546	2.4239	3.9915	1.7668		3.0437	3.7804	2.5044
H14	2.1896	3.4997	1.0977	2.9506	2.1506	3.0385	4.3587	3.8546	3.0546	2.4239	1.7668	3.9915	3.0437		2.5044	3.7804
H15	3.4373	2.2387	2.2555	3.4031	1.0872	2.2739	2.5174	3.1215	3.9894	4.2709	2.7620	4.3265	3.7804	2.5044		2.6349
H16	3.4373	2.2387	3.4031	2.2555	2.2739	1.0872	2.5174	3.1215	3.9894	4.2709	4.3265	2.7620	2.5044	3.7804	2.6349

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	104.870	C1	C3	H11	112.173
C1	C3	H14	110.395	C1	C4	C6	104.870
C1	C4	H12	112.173	C1	C4	H13	110.395
C2	C5	C3	117.776	C2	C5	C6	59.943
C2	C5	H15	118.070	C2	C6	C4	117.776
C2	C6	C5	59.943	C2	C6	H16	118.070
C3	C1	C4	105.277	C3	C1	H9	110.152
C3	C1	H10	112.371	C3	C5	C6	108.139
C3	C5	H15	118.307	C4	C1	H9	110.152
C4	C1	H10	112.371	C4	C6	C5	108.139
C4	C6	H16	118.307	C5	C2	C6	60.114
C5	C2	H7	117.015	C5	C2	H8	119.568
C5	C3	H11	113.208	C5	C3	H14	108.951
C5	C6	H16	121.040	C6	C2	H7	117.015
C6	C2	H8	119.568	C6	C4	H12	113.208
C6	C4	H13	108.951	C6	C5	H15	121.040
H7	C2	H8	113.587	H9	C1	H10	106.566
H11	C3	H14	107.235	H12	C4	H13	107.235

Number	Element	Mulliken
1	C	-0.234
2	C	-0.406
3	C	-0.406
4	C	-0.406
5	C	0.044
6	C	0.044
7	H	0.139
8	H	0.135
9	H	0.142
10	H	0.140
11	H	0.140
12	H	0.140
13	H	0.138
14	H	0.138
15	H	0.127
16	H	0.127

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

using model chemistry: B3LYP/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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	x	y	z	Total
	0.191	0.092	0.000	0.212
CHELPG
AIM
ESP

	x	y	z
x	9.013	0.344	0.000
y	0.344	10.028	0.000
z	0.000	0.000	9.861

<r²>	143.211
(<r²>)^1/2	11.967

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

using model chemistry: B3LYP/6-31+G**

States and conformations

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