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	hartrees
Energy at 0K	-234.638390
Energy at 298.15K
HF Energy	-234.638390
Nuclear repulsion energy	243.361308

Atom	x (Å)	y (Å)	z (Å)
C1	-0.173	1.454	0.000
C2	-0.925	-1.307	0.000
C3	0.288	0.635	1.231
C4	0.288	0.635	-1.231
C5	0.288	-0.816	0.757
C6	0.288	-0.816	-0.757
H7	-1.104	-2.386	0.000
H8	-1.840	-0.708	0.000
H9	-1.271	1.556	0.000
H10	0.237	2.475	0.000
H11	-0.358	0.805	2.109
H12	-0.358	0.805	-2.109
H13	1.315	0.918	-1.520
H14	1.315	0.918	1.520
H15	0.874	-1.546	1.321
H16	0.874	-1.546	-1.321

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		2.8617	1.5490	1.5490	2.4366	2.4366	3.9506	2.7300	1.1018	1.1008	2.2144	2.2144	2.1941	2.1941	3.4412	3.4412
C2	2.8617		2.5994	2.5994	1.5115	1.5115	1.0929	1.0943	2.8843	3.9571	3.0388	3.0388	3.5039	3.5039	2.2445	2.2445
C3	1.5490	2.5994		2.4623	1.5258	2.4613	3.5459	2.8012	2.1891	2.2150	1.1030	3.4064	2.9507	1.1040	2.2600	3.4077
C4	1.5490	2.5994	2.4623		2.4613	1.5258	3.5459	2.8012	2.1891	2.2150	3.4064	1.1030	1.1040	2.9507	3.4077	2.2600
C5	2.4366	1.5115	1.5258	2.4613		1.5147	2.2302	2.2611	2.9371	3.3775	2.2072	3.3558	3.0410	2.1544	1.0932	2.2797
C6	2.4366	1.5115	2.4613	1.5258	1.5147		2.2302	2.2611	2.9371	3.3775	3.3558	2.2072	2.1544	3.0410	2.2797	1.0932
H7	3.9506	1.0929	3.5459	3.5459	2.2302	2.2302		1.8319	3.9451	5.0424	3.8971	3.8971	4.3671	4.3671	2.5224	2.5224
H8	2.7300	1.0943	2.8012	2.8012	2.2611	2.2611	1.8319		2.3348	3.8013	2.9896	2.9896	3.8612	3.8612	3.1329	3.1329
H9	1.1018	2.8843	2.1891	2.1891	2.9371	2.9371	3.9451	2.3348		1.7656	2.4178	2.4178	3.0665	3.0665	3.9959	3.9959
H10	1.1008	3.9571	2.2150	2.2150	3.3775	3.3775	5.0424	3.8013	1.7656		2.7553	2.7553	2.4291	2.4291	4.2804	4.2804
H11	2.2144	3.0388	1.1030	3.4064	2.2072	3.3558	3.8971	2.9896	2.4178	2.7553		4.2185	3.9981	1.7767	2.7691	4.3373
H12	2.2144	3.0388	3.4064	1.1030	3.3558	2.2072	3.8971	2.9896	2.4178	2.7553	4.2185		1.7767	3.9981	4.3373	2.7691
H13	2.1941	3.5039	2.9507	1.1040	3.0410	2.1544	4.3671	3.8612	3.0665	2.4291	3.9981	1.7767		3.0409	3.7863	2.5105
H14	2.1941	3.5039	1.1040	2.9507	2.1544	3.0410	4.3671	3.8612	3.0665	2.4291	1.7767	3.9981	3.0409		2.5105	3.7863
H15	3.4412	2.2445	2.2600	3.4077	1.0932	2.2797	2.5224	3.1329	3.9959	4.2804	2.7691	4.3373	3.7863	2.5105		2.6419
H16	3.4412	2.2445	3.4077	2.2600	2.2797	1.0932	2.5224	3.1329	3.9959	4.2804	4.3373	2.7691	2.5105	3.7863	2.6419

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	104.829	C1	C3	H11	112.136
C1	C3	H14	110.468	C1	C4	C6	104.829
C1	C4	H12	112.136	C1	C4	H13	110.468
C2	C5	C3	117.700	C2	C5	C6	59.929
C2	C5	H15	118.124	C2	C6	C4	117.700
C2	C6	C5	59.929	C2	C6	H16	118.124
C3	C1	C4	105.274	C3	C1	H9	110.204
C3	C1	H10	112.322	C3	C5	C6	108.090
C3	C5	H15	118.351	C4	C1	H9	110.204
C4	C1	H10	112.322	C4	C6	C5	108.090
C4	C6	H16	118.351	C5	C2	C6	60.141
C5	C2	H7	116.900	C5	C2	H8	119.530
C5	C3	H11	113.220	C5	C3	H14	108.959
C5	C6	H16	121.034	C6	C2	H7	116.900
C6	C2	H8	119.530	C6	C4	H12	113.220
C6	C4	H13	108.959	C6	C5	H15	121.034
H7	C2	H8	113.762	H9	C1	H10	106.567
H11	C3	H14	107.224	H12	C4	H13	107.224

Number	Element	Mulliken
1	C	-0.055
2	C	0.046
3	C	0.076
4	C	0.076
5	C	-0.071
6	C	-0.071
7	H	0.011
8	H	0.008
9	H	0.014
10	H	0.001
11	H	0.004
12	H	0.004
13	H	0.007
14	H	0.007
15	H	-0.027
16	H	-0.027

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

using model chemistry: B3LYP/cc-pVDZ

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
	0.169	0.075	0.000	0.185
CHELPG
AIM
ESP

	x	y	z
x	8.502	0.299	0.000
y	0.299	9.581	0.000
z	0.000	0.000	9.131

<r²>	143.022
(<r²>)^1/2	11.959

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

using model chemistry: B3LYP/cc-pVDZ

States and conformations

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