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	hartrees
Energy at 0K	-39.831536
Energy at 298.15K
HF Energy	-39.831536
Nuclear repulsion energy	130.795390

Atom	x (Å)	y (Å)	z (Å)
C1	-0.165	1.475	0.000
C2	-0.940	-1.328	0.000
C3	0.290	0.642	1.248
C4	0.290	0.642	-1.248
C5	0.290	-0.825	0.769
C6	0.290	-0.825	-0.769
H7	-1.123	-2.400	0.000
H8	-1.854	-0.737	0.000
H9	-1.257	1.592	0.000
H10	0.255	2.488	0.000
H11	-0.358	0.813	2.119
H12	-0.358	0.813	-2.119
H13	1.312	0.922	-1.545
H14	1.312	0.922	1.545
H15	0.874	-1.548	1.333
H16	0.874	-1.548	-1.333

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		2.9080	1.5681	1.5681	2.4673	2.4673	3.9914	2.7831	1.0979	1.0968	2.2283	2.2283	2.2075	2.2075	3.4638	3.4638
C2	2.9080		2.6359	2.6359	1.5352	1.5352	1.0874	1.0885	2.9365	3.9988	3.0673	3.0673	3.5380	3.5380	2.2620	2.2620
C3	1.5681	2.6359		2.4957	1.5426	2.4934	3.5779	2.8379	2.2027	2.2290	1.0990	3.4327	2.9868	1.1004	2.2679	3.4350
C4	1.5681	2.6359	2.4957		2.4934	1.5426	3.5779	2.8379	2.2027	2.2290	3.4327	1.0990	1.1004	2.9868	3.4350	2.2679
C5	2.4673	1.5352	1.5426	2.4934		1.5375	2.2509	2.2794	2.9702	3.4012	2.2189	3.3821	3.0736	2.1673	1.0877	2.2986
C6	2.4673	1.5352	2.4934	1.5426	1.5375		2.2509	2.2794	2.9702	3.4012	3.3821	2.2189	2.1673	3.0736	2.2986	1.0877
H7	3.9914	1.0874	3.5779	3.5779	2.2509	2.2509		1.8167	3.9936	5.0784	3.9233	3.9233	4.3983	4.3983	2.5473	2.5473
H8	2.7831	1.0885	2.8379	2.8379	2.2794	2.2794	1.8167		2.4038	3.8536	3.0212	3.0212	3.8935	3.8935	3.1429	3.1429
H9	1.0979	2.9365	2.2027	2.2027	2.9702	2.9702	3.9936	2.4038		1.7578	2.4297	2.4297	3.0711	3.0711	4.0219	4.0219
H10	1.0968	3.9988	2.2290	2.2290	3.4012	3.4012	5.0784	3.8536	1.7578		2.7701	2.7701	2.4404	2.4404	4.2958	4.2958
H11	2.2283	3.0673	1.0990	3.4327	2.2189	3.3821	3.9233	3.0212	2.4297	2.7701		4.2375	4.0276	1.7692	2.7763	4.3599
H12	2.2283	3.0673	3.4327	1.0990	3.3821	2.2189	3.9233	3.0212	2.4297	2.7701	4.2375		1.7692	4.0276	4.3599	2.7763
H13	2.2075	3.5380	2.9868	1.1004	3.0736	2.1673	4.3983	3.8935	3.0711	2.4404	4.0276	1.7692		3.0894	3.8180	2.5175
H14	2.2075	3.5380	1.1004	2.9868	2.1673	3.0736	4.3983	3.8935	3.0711	2.4404	1.7692	4.0276	3.0894		2.5175	3.8180
H15	3.4638	2.2620	2.2679	3.4350	1.0877	2.2986	2.5473	3.1429	4.0219	4.2958	2.7763	4.3599	3.8180	2.5175		2.6669
H16	3.4638	2.2620	3.4350	2.2679	2.2986	1.0877	2.5473	3.1429	4.0219	4.2958	4.3599	2.7763	2.5175	3.8180	2.6669

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	104.961	C1	C3	H11	112.139
C1	C3	H14	110.404	C1	C4	C6	104.961
C1	C4	H12	112.139	C1	C4	H13	110.404
C2	C5	C3	117.833	C2	C5	C6	59.950
C2	C5	H15	118.173	C2	C6	C4	117.833
C2	C6	C5	59.950	C2	C6	H16	118.173
C3	C1	C4	105.457	C3	C1	H9	110.175
C3	C1	H10	112.324	C3	C5	C6	108.094
C3	C5	H15	118.099	C4	C1	H9	110.175
C4	C1	H10	112.324	C4	C6	C5	108.094
C4	C6	H16	118.099	C5	C2	C6	60.099
C5	C2	H7	117.224	C5	C2	H8	119.667
C5	C3	H11	113.207	C5	C3	H14	109.021
C5	C6	H16	121.276	C6	C2	H7	117.224
C6	C2	H8	119.667	C6	C4	H12	113.207
C6	C4	H13	109.021	C6	C5	H15	121.276
H7	C2	H8	113.219	H9	C1	H10	106.439
H11	C3	H14	107.108	H12	C4	H13	107.108

Number	Element	Mulliken
1	C	-0.324
2	C	-0.386
3	C	-0.287
4	C	-0.287
5	C	-0.044
6	C	-0.044
7	H	0.134
8	H	0.140
9	H	0.144
10	H	0.135
11	H	0.130
12	H	0.130
13	H	0.128
14	H	0.128
15	H	0.151
16	H	0.151

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

using model chemistry: B3LYP/CEP-121G

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
x	8.967	0.346	0.000
y	0.346	9.905	0.000
z	0.000	0.000	9.641

<r²>	122.539
(<r²>)^1/2	11.070

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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