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	hartrees
Energy at 0K	-234.645303
Energy at 298.15K
HF Energy	-234.645303
Nuclear repulsion energy	243.742796

Atom	x (Å)	y (Å)	z (Å)
C1	-0.174	1.454	0.000
C2	-0.923	-1.307	0.000
C3	0.287	0.634	1.231
C4	0.287	0.634	-1.231
C5	0.287	-0.816	0.756
C6	0.287	-0.816	-0.756
H7	-1.103	-2.378	0.000
H8	-1.834	-0.713	0.000
H9	-1.264	1.553	0.000
H10	0.232	2.470	0.000
H11	-0.353	0.804	2.105
H12	-0.353	0.804	-2.105
H13	1.308	0.916	-1.518
H14	1.308	0.916	1.518
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		2.8605	1.5492	1.5492	2.4362	2.4362	3.9430	2.7297	1.0948	1.0941	2.2101	2.2101	2.1885	2.1885	3.4347	3.4347
C2	2.8605		2.5979	2.5979	1.5096	1.5096	1.0863	1.0875	2.8803	3.9494	3.0350	3.0350	3.4966	3.4966	2.2374	2.2374
C3	1.5492	2.5979		2.4624	1.5256	2.4602	3.5389	2.7984	2.1834	2.2111	1.0963	3.4011	2.9464	1.0972	2.2542	3.4013
C4	1.5492	2.5979	2.4624		2.4602	1.5256	3.5389	2.7984	2.1834	2.2111	3.4011	1.0963	1.0972	2.9464	3.4013	2.2542
C5	2.4362	1.5096	1.5256	2.4602		1.5128	2.2243	2.2547	2.9310	3.3720	2.2026	3.3496	3.0358	2.1499	1.0868	2.2731
C6	2.4362	1.5096	2.4602	1.5256	1.5128		2.2243	2.2547	2.9310	3.3720	3.3496	2.2026	2.1499	3.0358	2.2731	1.0868
H7	3.9430	1.0863	3.5389	3.5389	2.2243	2.2243		1.8185	3.9346	5.0285	3.8883	3.8883	4.3559	4.3559	2.5158	2.5158
H8	2.7297	1.0875	2.7984	2.7984	2.2547	2.2547	1.8185		2.3367	3.7945	2.9874	2.9874	3.8514	3.8514	3.1200	3.1200
H9	1.0948	2.8803	2.1834	2.1834	2.9310	2.9310	3.9346	2.3367		1.7544	2.4128	2.4128	3.0539	3.0539	3.9834	3.9834
H10	1.0941	3.9494	2.2111	2.2111	3.3720	3.3720	5.0285	3.7945	1.7544		2.7472	2.7472	2.4243	2.4243	4.2703	4.2703
H11	2.2101	3.0350	1.0963	3.4011	2.2026	3.3496	3.8883	2.9874	2.4128	2.7472		4.2096	3.9873	1.7651	2.7600	4.3254
H12	2.2101	3.0350	3.4011	1.0963	3.3496	2.2026	3.8883	2.9874	2.4128	2.7472	4.2096		1.7651	3.9873	4.3254	2.7600
H13	2.1885	3.4966	2.9464	1.0972	3.0358	2.1499	4.3559	3.8514	3.0539	2.4243	3.9873	1.7651		3.0366	3.7782	2.5049
H14	2.1885	3.4966	1.0972	2.9464	2.1499	3.0358	4.3559	3.8514	3.0539	2.4243	1.7651	3.9873	3.0366		2.5049	3.7782
H15	3.4347	2.2374	2.2542	3.4013	1.0868	2.2731	2.5158	3.1200	3.9834	4.2703	2.7600	4.3254	3.7782	2.5049		2.6347
H16	3.4347	2.2374	3.4013	2.2542	2.2731	1.0868	2.5158	3.1200	3.9834	4.2703	4.3254	2.7600	2.5049	3.7782	2.6347

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	104.800	C1	C3	H11	112.180
C1	C3	H14	110.411	C1	C4	C6	104.800
C1	C4	H12	112.180	C1	C4	H13	110.411
C2	C5	C3	117.716	C2	C5	C6	59.930
C2	C5	H15	118.108	C2	C6	C4	117.716
C2	C6	C5	59.930	C2	C6	H16	118.108
C3	C1	C4	105.257	C3	C1	H9	110.146
C3	C1	H10	112.399	C3	C5	C6	108.132
C3	C5	H15	118.311	C4	C1	H9	110.146
C4	C1	H10	112.399	C4	C6	C5	108.132
C4	C6	H16	118.311	C5	C2	C6	60.140
C5	C2	H7	116.993	C5	C2	H8	119.605
C5	C3	H11	113.278	C5	C3	H14	109.012
C5	C6	H16	121.075	C6	C2	H7	116.993
C6	C2	H8	119.605	C6	C4	H12	113.278
C6	C4	H13	109.012	C6	C5	H15	121.075
H7	C2	H8	113.558	H9	C1	H10	106.541
H11	C3	H14	107.156	H12	C4	H13	107.156

Number	Element	Mulliken
1	C	-0.229
2	C	-0.219
3	C	-0.157
4	C	-0.157
5	C	-0.092
6	C	-0.092
7	H	0.101
8	H	0.100
9	H	0.102
10	H	0.095
11	H	0.093
12	H	0.093
13	H	0.094
14	H	0.094
15	H	0.087
16	H	0.087

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

using model chemistry: B3LYP/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	0.080	0.000	0.174
CHELPG
AIM
ESP

	x	y	z
x	8.102	0.303	0.000
y	0.303	9.087	0.000
z	0.000	0.000	8.626

<r²>	142.365
(<r²>)^1/2	11.932

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

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

States and conformations

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