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	hartrees
Energy at 0K	-234.492426
Energy at 298.15K
HF Energy	-234.492426
Nuclear repulsion energy	241.851886

Atom	x (Å)	y (Å)	z (Å)
C1	-0.171	1.468	0.000
C2	-0.929	-1.320	0.000
C3	0.288	0.639	1.240
C4	0.288	0.639	-1.240
C5	0.288	-0.821	0.762
C6	0.288	-0.821	-0.762
H7	-1.107	-2.399	0.000
H8	-1.848	-0.728	0.000
H9	-1.266	1.577	0.000
H10	0.243	2.488	0.000
H11	-0.357	0.811	2.118
H12	-0.357	0.811	-2.118
H13	1.314	0.921	-1.534
H14	1.314	0.921	1.534
H15	0.875	-1.550	1.327
H16	0.875	-1.550	-1.327

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		2.8897	1.5608	1.5608	2.4558	2.4558	3.9783	2.7635	1.1013	1.1006	2.2258	2.2258	2.2035	2.2035	3.4589	3.4589
C2	2.8897		2.6188	2.6188	1.5198	1.5198	1.0927	1.0938	2.9172	3.9845	3.0590	3.0590	3.5224	3.5224	2.2509	2.2509
C3	1.5608	2.6188		2.4808	1.5366	2.4781	3.5653	2.8233	2.1988	2.2268	1.1031	3.4245	2.9711	1.1039	2.2681	3.4249
C4	1.5608	2.6188	2.4808		2.4781	1.5366	3.5653	2.8233	2.1988	2.2268	3.4245	1.1031	1.1039	2.9711	3.4249	2.2681
C5	2.4558	1.5198	1.5366	2.4781		1.5236	2.2392	2.2699	2.9577	3.3959	2.2183	3.3728	3.0590	2.1644	1.0934	2.2891
C6	2.4558	1.5198	2.4781	1.5366	1.5236		2.2392	2.2699	2.9577	3.3959	3.3728	2.2183	2.1644	3.0590	2.2891	1.0934
H7	3.9783	1.0927	3.5653	3.5653	2.2392	2.2392		1.8276	3.9788	5.0695	3.9181	3.9181	4.3857	4.3857	2.5313	2.5313
H8	2.7635	1.0938	2.8233	2.8233	2.2699	2.2699	1.8276		2.3774	3.8362	3.0133	3.0133	3.8824	3.8824	3.1387	3.1387
H9	1.1013	2.9172	2.1988	2.1988	2.9577	2.9577	3.9788	2.3774		1.7631	2.4293	2.4293	3.0728	3.0728	4.0157	4.0157
H10	1.1006	3.9845	2.2268	2.2268	3.3959	3.3959	5.0695	3.8362	1.7631		2.7676	2.7676	2.4400	2.4400	4.2972	4.2972
H11	2.2258	3.0590	1.1031	3.4245	2.2183	3.3728	3.9181	3.0133	2.4293	2.7676		4.2369	4.0178	1.7741	2.7783	4.3550
H12	2.2258	3.0590	3.4245	1.1031	3.3728	2.2183	3.9181	3.0133	2.4293	2.7676	4.2369		1.7741	4.0178	4.3550	2.7783
H13	2.2035	3.5224	2.9711	1.1039	3.0590	2.1644	4.3857	3.8824	3.0728	2.4400	4.0178	1.7741		3.0672	3.8060	2.5186
H14	2.2035	3.5224	1.1039	2.9711	2.1644	3.0590	4.3857	3.8824	3.0728	2.4400	1.7741	4.0178	3.0672		2.5186	3.8060
H15	3.4589	2.2509	2.2681	3.4249	1.0934	2.2891	2.5313	3.1387	4.0157	4.2972	2.7783	4.3550	3.8060	2.5186		2.6546
H16	3.4589	2.2509	3.4249	2.2681	2.2891	1.0934	2.5313	3.1387	4.0157	4.2972	4.3550	2.7783	2.5186	3.8060	2.6546

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	104.904	C1	C3	H11	112.206
C1	C3	H14	110.393	C1	C4	C6	104.904
C1	C4	H12	112.206	C1	C4	H13	110.393
C2	C5	C3	117.923	C2	C5	C6	59.918
C2	C5	H15	118.017	C2	C6	C4	117.923
C2	C6	C5	59.918	C2	C6	H16	118.017
C3	C1	C4	105.256	C3	C1	H9	110.180
C3	C1	H10	112.438	C3	C5	C6	108.147
C3	C5	H15	118.198	C4	C1	H9	110.180
C4	C1	H10	112.438	C4	C6	C5	108.147
C4	C6	H16	118.198	C5	C2	C6	60.164
C5	C2	H7	117.042	C5	C2	H8	119.674
C5	C3	H11	113.336	C5	C3	H14	109.002
C5	C6	H16	121.145	C6	C2	H7	117.042
C6	C2	H8	119.674	C6	C4	H12	113.336
C6	C4	H13	109.002	C6	C5	H15	121.145
H7	C2	H8	113.406	H9	C1	H10	106.403
H11	C3	H14	107.001	H12	C4	H13	107.001

Number	Element	Mulliken
1	C	-0.195
2	C	-0.190
3	C	-0.130
4	C	-0.130
5	C	-0.064
6	C	-0.064
7	H	0.083
8	H	0.084
9	H	0.088
10	H	0.077
11	H	0.076
12	H	0.076
13	H	0.078
14	H	0.078
15	H	0.065
16	H	0.065

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

using model chemistry: BLYP/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
	0.149	0.085	0.000	0.172
CHELPG
AIM
ESP

	x	y	z
x	8.290	0.313	0.000
y	0.313	9.386	0.000
z	0.000	0.000	8.864

<r²>	144.397
(<r²>)^1/2	12.017

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

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

States and conformations

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