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	hartrees
Energy at 0K	-234.382059
Energy at 298.15K
HF Energy	-234.382059
Nuclear repulsion energy	243.885950

Atom	x (Å)	y (Å)	z (Å)
C1	-0.177	1.449	0.000
C2	-0.923	-1.301	0.000
C3	0.288	0.633	1.229
C4	0.288	0.633	-1.229
C5	0.288	-0.814	0.756
C6	0.288	-0.814	-0.756
H7	-1.107	-2.375	0.000
H8	-1.833	-0.698	0.000
H9	-1.271	1.543	0.000
H10	0.227	2.469	0.000
H11	-0.354	0.802	2.106
H12	-0.354	0.802	-2.106
H13	1.313	0.917	-1.516
H14	1.313	0.917	1.516
H15	0.872	-1.544	1.317
H16	0.872	-1.544	-1.317

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		2.8490	1.5469	1.5469	2.4309	2.4309	3.9349	2.7114	1.0982	1.0974	2.2099	2.2099	2.1905	2.1905	3.4337	3.4337
C2	2.8490		2.5921	2.5921	1.5087	1.5087	1.0894	1.0909	2.8654	3.9415	3.0295	3.0295	3.4950	3.4950	2.2397	2.2397
C3	1.5469	2.5921		2.4587	1.5227	2.4570	3.5362	2.7897	2.1844	2.2105	1.0998	3.4006	2.9436	1.1008	2.2555	3.4005
C4	1.5469	2.5921	2.4587		2.4570	1.5227	3.5362	2.7897	2.1844	2.2105	3.4006	1.0998	1.1008	2.9436	3.4005	2.2555
C5	2.4309	1.5087	1.5227	2.4570		1.5123	2.2257	2.2547	2.9261	3.3698	2.2013	3.3488	3.0343	2.1502	1.0898	2.2739
C6	2.4309	1.5087	2.4570	1.5227	1.5123		2.2257	2.2547	2.9261	3.3698	3.3488	2.2013	2.1502	3.0343	2.2739	1.0898
H7	3.9349	1.0894	3.5362	3.5362	2.2257	2.2257		1.8266	3.9215	5.0241	3.8846	3.8846	4.3575	4.3575	2.5182	2.5182
H8	2.7114	1.0909	2.7897	2.7897	2.2547	2.2547	1.8266		2.3111	3.7782	2.9781	2.9781	3.8470	3.8470	3.1248	3.1248
H9	1.0982	2.8654	2.1844	2.1844	2.9261	2.9261	3.9215	2.3111		1.7610	2.4132	2.4132	3.0601	3.0601	3.9823	3.9823
H10	1.0974	3.9415	2.2105	2.2105	3.3698	3.3698	5.0241	3.7782	1.7610		2.7480	2.7480	2.4258	2.4258	4.2725	4.2725
H11	2.2099	3.0295	1.0998	3.4006	2.2013	3.3488	3.8846	2.9781	2.4132	2.7480		4.2113	3.9882	1.7722	2.7620	4.3267
H12	2.2099	3.0295	3.4006	1.0998	3.3488	2.2013	3.8846	2.9781	2.4132	2.7480	4.2113		1.7722	3.9882	4.3267	2.7620
H13	2.1905	3.4950	2.9436	1.1008	3.0343	2.1502	4.3575	3.8470	3.0601	2.4258	3.9882	1.7722		3.0312	3.7781	2.5080
H14	2.1905	3.4950	1.1008	2.9436	2.1502	3.0343	4.3575	3.8470	3.0601	2.4258	1.7722	3.9882	3.0312		2.5080	3.7781
H15	3.4337	2.2397	2.2555	3.4005	1.0898	2.2739	2.5182	3.1248	3.9823	4.2725	2.7620	4.3267	3.7781	2.5080		2.6339
H16	3.4337	2.2397	3.4005	2.2555	2.2739	1.0898	2.5182	3.1248	3.9823	4.2725	4.3267	2.7620	2.5080	3.7781	2.6339

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	104.726	C1	C3	H11	112.119
C1	C3	H14	110.512	C1	C4	C6	104.726
C1	C4	H12	112.119	C1	C4	H13	110.512
C2	C5	C3	117.535	C2	C5	C6	59.923
C2	C5	H15	118.166	C2	C6	C4	117.535
C2	C6	C5	59.923	C2	C6	H16	118.166
C3	C1	C4	105.254	C3	C1	H9	110.186
C3	C1	H10	112.308	C3	C5	C6	108.107
C3	C5	H15	118.457	C4	C1	H9	110.186
C4	C1	H10	112.308	C4	C6	C5	108.107
C4	C6	H16	118.457	C5	C2	C6	60.154
C5	C2	H7	116.966	C5	C2	H8	119.428
C5	C3	H11	113.171	C5	C3	H14	109.027
C5	C6	H16	120.971	C6	C2	H7	116.966
C6	C2	H8	119.428	C6	C4	H12	113.171
C6	C4	H13	109.027	C6	C5	H15	120.971
H7	C2	H8	113.802	H9	C1	H10	106.648
H11	C3	H14	107.282	H12	C4	H13	107.282

Number	Element	Mulliken
1	C	-0.158
2	C	-0.221
3	C	-0.143
4	C	-0.143
5	C	-0.059
6	C	-0.059
7	H	0.088
8	H	0.080
9	H	0.079
10	H	0.074
11	H	0.075
12	H	0.075
13	H	0.072
14	H	0.072
15	H	0.085
16	H	0.085

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

using model chemistry: PBEPBE/cc-pVTZ

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
	0.177	0.064	0.000	0.188
CHELPG
AIM
ESP

	x	y	z
x	9.237	0.328	0.000
y	0.328	10.477	0.000
z	0.000	0.000	10.097

<r²>	142.525
(<r²>)^1/2	11.938

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

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

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