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	hartrees
Energy at 0K	-234.581533
Energy at 298.15K
HF Energy	-234.581533
Nuclear repulsion energy	246.428445

Atom	x (Å)	y (Å)	z (Å)
C1	-0.198	1.419	0.000
C2	-0.915	-1.273	0.000
C3	0.293	0.627	1.217
C4	0.293	0.627	-1.217
C5	0.293	-0.807	0.749
C6	0.293	-0.807	-0.749
H7	-1.110	-2.335	0.000
H8	-1.805	-0.661	0.000
H9	-1.285	1.471	0.000
H10	0.167	2.443	0.000
H11	-0.335	0.791	2.092
H12	-0.335	0.791	-2.092
H13	1.309	0.919	-1.482
H14	1.309	0.919	1.482
H15	0.866	-1.534	1.304
H16	0.866	-1.534	-1.304

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		2.7866	1.5325	1.5325	2.3995	2.3995	3.8634	2.6285	1.0882	1.0870	2.1881	2.1881	2.1724	2.1724	3.3991	3.3991
C2	2.7866		2.5596	2.5596	1.4959	1.4959	1.0791	1.0810	2.7690	3.8710	2.9958	2.9958	3.4568	3.4568	2.2225	2.2225
C3	1.5325	2.5596		2.4332	1.5083	2.4334	3.4962	2.7461	2.1636	2.1893	1.0892	3.3711	2.8984	1.0902	2.2376	3.3693
C4	1.5325	2.5596	2.4332		2.4334	1.5083	3.4962	2.7461	2.1636	2.1893	3.3711	1.0892	1.0902	2.8984	3.3693	2.2376
C5	2.3995	1.4959	1.5083	2.4334		1.4986	2.2058	2.2326	2.8701	3.3375	2.1792	3.3193	2.9982	2.1325	1.0793	2.2524
C6	2.3995	1.4959	2.4334	1.5083	1.4986		2.2058	2.2326	2.8701	3.3375	3.3193	2.1792	2.1325	2.9982	2.2524	1.0793
H7	3.8634	1.0791	3.4962	3.4962	2.2058	2.2058		1.8125	3.8093	4.9458	3.8404	3.8404	4.3171	4.3171	2.4998	2.4998
H8	2.6285	1.0810	2.7461	2.7461	2.2326	2.2326	1.8125		2.1938	3.6775	2.9403	2.9403	3.7936	3.7936	3.0982	3.0982
H9	1.0882	2.7690	2.1636	2.1636	2.8701	2.8701	3.8093	2.1938		1.7478	2.3957	2.3957	3.0384	3.0384	3.9184	3.9184
H10	1.0870	3.8710	2.1893	2.1893	3.3375	3.3375	4.9458	3.6775	1.7478		2.7120	2.7120	2.4135	2.4135	4.2433	4.2433
H11	2.1881	2.9958	1.0892	3.3711	2.1792	3.3193	3.8404	2.9403	2.3957	2.7120		4.1831	3.9357	1.7580	2.7328	4.2869
H12	2.1881	2.9958	3.3711	1.0892	3.3193	2.1792	3.8404	2.9403	2.3957	2.7120	4.1831		1.7580	3.9357	4.2869	2.7328
H13	2.1724	3.4568	2.8984	1.0902	2.9982	2.1325	4.3171	3.7936	3.0384	2.4135	3.9357	1.7580		2.9640	3.7381	2.4987
H14	2.1724	3.4568	1.0902	2.8984	2.1325	2.9982	4.3171	3.7936	3.0384	2.4135	1.7580	3.9357	2.9640		2.4987	3.7381
H15	3.3991	2.2225	2.2376	3.3693	1.0793	2.2524	2.4998	3.0982	3.9184	4.2433	2.7328	4.2869	3.7381	2.4987		2.6079
H16	3.3991	2.2225	3.3693	2.2376	2.2524	1.0793	2.4998	3.0982	3.9184	4.2433	4.2869	2.7328	2.4987	3.7381	2.6079

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	104.207	C1	C3	H11	112.045
C1	C3	H14	110.721	C1	C4	C6	104.207
C1	C4	H12	112.045	C1	C4	H13	110.721
C2	C5	C3	116.868	C2	C5	C6	59.940
C2	C5	H15	118.422	C2	C6	C4	116.868
C2	C6	C5	59.940	C2	C6	H16	118.422
C3	C1	C4	105.099	C3	C1	H9	110.144
C3	C1	H10	112.280	C3	C5	C6	108.049
C3	C5	H15	118.768	C4	C1	H9	110.144
C4	C1	H10	112.280	C4	C6	C5	108.049
C4	C6	H16	118.768	C5	C2	C6	60.120
C5	C2	H7	116.957	C5	C2	H8	119.213
C5	C3	H11	113.079	C5	C3	H14	109.245
C5	C6	H16	120.924	C6	C2	H7	116.957
C6	C2	H8	119.213	C6	C4	H12	113.079
C6	C4	H13	109.245	C6	C5	H15	120.924
H7	C2	H8	114.088	H9	C1	H10	106.933
H11	C3	H14	107.543	H12	C4	H13	107.543

Number	Element	Mulliken
1	C	-0.246
2	C	-0.310
3	C	-0.212
4	C	-0.212
5	C	-0.082
6	C	-0.082
7	H	0.122
8	H	0.115
9	H	0.120
10	H	0.108
11	H	0.111
12	H	0.111
13	H	0.107
14	H	0.107
15	H	0.121
16	H	0.121

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

using model chemistry: B1B95/cc-pVTZ

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
	0.170	0.061	0.000	0.181
CHELPG
AIM
ESP

	x	y	z
x	8.850	0.314	0.000
y	0.314	9.964	0.000
z	0.000	0.000	9.640

<r²>	139.563
(<r²>)^1/2	11.814

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

using model chemistry: B1B95/cc-pVTZ

States and conformations

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