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	hartrees
Energy at 0K	-234.553366
Energy at 298.15K
HF Energy	-234.553366
Nuclear repulsion energy	244.399823

Atom	x (Å)	y (Å)	z (Å)
C1	-0.178	1.445	0.000
C2	-0.921	-1.299	0.000
C3	0.288	0.632	1.227
C4	0.288	0.632	-1.227
C5	0.288	-0.813	0.754
C6	0.288	-0.813	-0.754
H7	-1.104	-2.371	0.000
H8	-1.830	-0.700	0.000
H9	-1.270	1.536	0.000
H10	0.222	2.465	0.000
H11	-0.351	0.801	2.102
H12	-0.351	0.801	-2.102
H13	1.310	0.917	-1.510
H14	1.310	0.917	1.510
H15	0.871	-1.540	1.315
H16	0.871	-1.540	-1.315

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		2.8426	1.5438	1.5438	2.4257	2.4257	3.9265	2.7079	1.0959	1.0951	2.2056	2.2056	2.1849	2.1849	3.4268	3.4268
C2	2.8426		2.5878	2.5878	1.5057	1.5057	1.0875	1.0888	2.8565	3.9330	3.0256	3.0256	3.4880	3.4880	2.2355	2.2355
C3	1.5438	2.5878		2.4540	1.5204	2.4524	3.5302	2.7874	2.1797	2.2061	1.0972	3.3945	2.9352	1.0981	2.2514	3.3942
C4	1.5438	2.5878	2.4540		2.4524	1.5204	3.5302	2.7874	2.1797	2.2061	3.3945	1.0972	1.0981	2.9352	3.3942	2.2514
C5	2.4257	1.5057	1.5204	2.4524		1.5089	2.2214	2.2516	2.9181	3.3637	2.1979	3.3429	3.0270	2.1463	1.0878	2.2695
C6	2.4257	1.5057	2.4524	1.5204	1.5089		2.2214	2.2516	2.9181	3.3637	3.3429	2.1979	2.1463	3.0270	2.2695	1.0878
H7	3.9265	1.0875	3.5302	3.5302	2.2214	2.2214		1.8216	3.9105	5.0138	3.8791	3.8791	4.3493	4.3493	2.5136	2.5136
H8	2.7079	1.0888	2.7874	2.7874	2.2516	2.2516	1.8216		2.3056	3.7719	2.9768	2.9768	3.8417	3.8417	3.1196	3.1196
H9	1.0959	2.8565	2.1797	2.1797	2.9181	2.9181	3.9105	2.3056		1.7572	2.4093	2.4093	3.0533	3.0533	3.9724	3.9724
H10	1.0951	3.9330	2.2061	2.2061	3.3637	3.3637	5.0138	3.7719	1.7572		2.7415	2.7415	2.4208	2.4208	4.2650	4.2650
H11	2.2056	3.0256	1.0972	3.3945	2.1979	3.3429	3.8791	2.9768	2.4093	2.7415		4.2048	3.9778	1.7681	2.7565	4.3190
H12	2.2056	3.0256	3.3945	1.0972	3.3429	2.1979	3.8791	2.9768	2.4093	2.7415	4.2048		1.7681	3.9778	4.3190	2.7565
H13	2.1849	3.4880	2.9352	1.0981	3.0270	2.1463	4.3493	3.8417	3.0533	2.4208	3.9778	1.7681		3.0195	3.7694	2.5039
H14	2.1849	3.4880	1.0981	2.9352	2.1463	3.0270	4.3493	3.8417	3.0533	2.4208	1.7681	3.9778	3.0195		2.5039	3.7694
H15	3.4268	2.2355	2.2514	3.3942	1.0878	2.2695	2.5136	3.1196	3.9724	4.2650	2.7565	4.3190	3.7694	2.5039		2.6292
H16	3.4268	2.2355	3.3942	2.2514	2.2695	1.0878	2.5136	3.1196	3.9724	4.2650	4.3190	2.7565	2.5039	3.7694	2.6292

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	104.675	C1	C3	H11	112.154
C1	C3	H14	110.454	C1	C4	C6	104.675
C1	C4	H12	112.154	C1	C4	H13	110.454
C2	C5	C3	117.554	C2	C5	C6	59.929
C2	C5	H15	118.185	C2	C6	C4	117.554
C2	C6	C5	59.929	C2	C6	H16	118.185
C3	C1	C4	105.269	C3	C1	H9	110.166
C3	C1	H10	112.323	C3	C5	C6	108.108
C3	C5	H15	118.417	C4	C1	H9	110.166
C4	C1	H10	112.323	C4	C6	C5	108.108
C4	C6	H16	118.417	C5	C2	C6	60.141
C5	C2	H7	116.963	C5	C2	H8	119.556
C5	C3	H11	113.213	C5	C3	H14	109.039
C5	C6	H16	120.993	C6	C2	H7	116.963
C6	C2	H8	119.556	C6	C4	H12	113.213
C6	C4	H13	109.039	C6	C5	H15	120.993
H7	C2	H8	113.654	H9	C1	H10	106.644
H11	C3	H14	107.300	H12	C4	H13	107.300

Number	Element	Mulliken
1	C	-0.366
2	C	-0.364
3	C	-0.297
4	C	-0.297
5	C	-0.160
6	C	-0.160
7	H	0.172
8	H	0.169
9	H	0.167
10	H	0.166
11	H	0.162
12	H	0.162
13	H	0.161
14	H	0.161
15	H	0.162
16	H	0.162

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

using model chemistry: B3PW91/6-31G*

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
x	8.026	0.302	0.000
y	0.302	8.978	0.000
z	0.000	0.000	8.534

<r²>	141.410
(<r²>)^1/2	11.892

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

using model chemistry: B3PW91/6-31G*

States and conformations

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