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	hartrees
Energy at 0K	-234.315324
Energy at 298.15K
HF Energy	-234.315324
Nuclear repulsion energy	243.178114

Atom	x (Å)	y (Å)	z (Å)
C1	-0.177	1.453	0.000
C2	-0.925	-1.306	0.000
C3	0.289	0.635	1.233
C4	0.289	0.635	-1.233
C5	0.289	-0.816	0.758
C6	0.289	-0.816	-0.758
H7	-1.109	-2.383	0.000
H8	-1.840	-0.704	0.000
H9	-1.276	1.547	0.000
H10	0.226	2.478	0.000
H11	-0.355	0.805	2.113
H12	-0.355	0.805	-2.113
H13	1.317	0.920	-1.519
H14	1.317	0.920	1.519
H15	0.875	-1.548	1.323
H16	0.875	-1.548	-1.323

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		2.8578	1.5511	1.5511	2.4376	2.4376	3.9478	2.7229	1.1023	1.1012	2.2170	2.2170	2.1966	2.1966	3.4442	3.4442
C2	2.8578		2.6001	2.6001	1.5129	1.5129	1.0936	1.0952	2.8741	3.9542	3.0407	3.0407	3.5058	3.5058	2.2472	2.2472
C3	1.5511	2.6001		2.4656	1.5272	2.4641	3.5479	2.8010	2.1909	2.2177	1.1036	3.4113	2.9517	1.1045	2.2623	3.4118
C4	1.5511	2.6001	2.4656		2.4641	1.5272	3.5479	2.8010	2.1909	2.2177	3.4113	1.1036	1.1045	2.9517	3.4118	2.2623
C5	2.4376	1.5129	1.5272	2.4641		1.5167	2.2331	2.2631	2.9343	3.3807	2.2089	3.3598	3.0432	2.1569	1.0942	2.2824
C6	2.4376	1.5129	2.4641	1.5272	1.5167		2.2331	2.2631	2.9343	3.3807	3.3598	2.2089	2.1569	3.0432	2.2824	1.0942
H7	3.9478	1.0936	3.5479	3.5479	2.2331	2.2331		1.8319	3.9341	5.0410	3.8991	3.8991	4.3717	4.3717	2.5272	2.5272
H8	2.7229	1.0952	2.8010	2.8010	2.2631	2.2631	1.8319		2.3204	3.7930	2.9914	2.9914	3.8617	3.8617	3.1363	3.1363
H9	1.1023	2.8741	2.1909	2.1909	2.9343	2.9343	3.9341	2.3204		1.7662	2.4215	2.4215	3.0697	3.0697	3.9945	3.9945
H10	1.1012	3.9542	2.2177	2.2177	3.3807	3.3807	5.0410	3.7930	1.7662		2.7564	2.7564	2.4339	2.4339	4.2868	4.2868
H11	2.2170	3.0407	1.1036	3.4113	2.2089	3.3598	3.8991	2.9914	2.4215	2.7564		4.2259	4.0002	1.7774	2.7704	4.3421
H12	2.2170	3.0407	3.4113	1.1036	3.3598	2.2089	3.8991	2.9914	2.4215	2.7564	4.2259		1.7774	4.0002	4.3421	2.7704
H13	2.1966	3.5058	2.9517	1.1045	3.0432	2.1569	4.3717	3.8617	3.0697	2.4339	4.0002	1.7774		3.0389	3.7903	2.5154
H14	2.1966	3.5058	1.1045	2.9517	2.1569	3.0432	4.3717	3.8617	3.0697	2.4339	1.7774	4.0002	3.0389		2.5154	3.7903
H15	3.4442	2.2472	2.2623	3.4118	1.0942	2.2824	2.5272	3.1363	3.9945	4.2868	2.7704	4.3421	3.7903	2.5154		2.6453
H16	3.4442	2.2472	3.4118	2.2623	2.2824	1.0942	2.5272	3.1363	3.9945	4.2868	4.3421	2.7704	2.5154	3.7903	2.6453

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	104.718	C1	C3	H11	112.160
C1	C3	H14	110.490	C1	C4	C6	104.718
C1	C4	H12	112.160	C1	C4	H13	110.490
C2	C5	C3	117.581	C2	C5	C6	59.918
C2	C5	H15	118.186	C2	C6	C4	117.581
C2	C6	C5	59.918	C2	C6	H16	118.186
C3	C1	C4	105.272	C3	C1	H9	110.173
C3	C1	H10	112.360	C3	C5	C6	108.100
C3	C5	H15	118.380	C4	C1	H9	110.173
C4	C1	H10	112.360	C4	C6	C5	108.100
C4	C6	H16	118.380	C5	C2	C6	60.164
C5	C2	H7	116.994	C5	C2	H8	119.528
C5	C3	H11	113.223	C5	C3	H14	109.037
C5	C6	H16	121.045	C6	C2	H7	116.994
C6	C2	H8	119.528	C6	C4	H12	113.223
C6	C4	H13	109.037	C6	C5	H15	121.045
H7	C2	H8	113.642	H9	C1	H10	106.554
H11	C3	H14	107.212	H12	C4	H13	107.212

Number	Element	Mulliken
1	C	-0.270
2	C	-0.242
3	C	-0.189
4	C	-0.189
5	C	-0.113
6	C	-0.113
7	H	0.117
8	H	0.115
9	H	0.120
10	H	0.113
11	H	0.110
12	H	0.110
13	H	0.112
14	H	0.112
15	H	0.103
16	H	0.103

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

using model chemistry: PBEPBE/6-31G**

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
	0.155	0.085	0.000	0.177
CHELPG
AIM
ESP

	x	y	z
x	8.277	0.307	0.000
y	0.307	9.367	0.000
z	0.000	0.000	8.846

<r²>	142.658
(<r²>)^1/2	11.944

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

using model chemistry: PBEPBE/6-31G**

States and conformations

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