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	hartrees
Energy at 0K	-234.662503
Energy at 298.15K
HF Energy	-234.662503
Nuclear repulsion energy	245.620432

Atom	x (Å)	y (Å)	z (Å)
C1	-0.181	1.435	0.000
C2	-0.917	-1.289	0.000
C3	0.288	0.629	1.221
C4	0.288	0.629	-1.221
C5	0.288	-0.809	0.751
C6	0.288	-0.809	-0.751
H7	-1.102	-2.354	0.000
H8	-1.818	-0.687	0.000
H9	-1.267	1.519	0.000
H10	0.213	2.451	0.000
H11	-0.347	0.796	2.092
H12	-0.347	0.796	-2.092
H13	1.305	0.913	-1.499
H14	1.305	0.913	1.499
H15	0.866	-1.534	1.307
H16	0.866	-1.534	-1.307

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		2.8220	1.5363	1.5363	2.4127	2.4127	3.8998	2.6807	1.0899	1.0891	2.1940	2.1940	2.1748	2.1748	3.4094	3.4094
C2	2.8220		2.5731	2.5731	1.4992	1.4992	1.0812	1.0825	2.8297	3.9067	3.0078	3.0078	3.4692	3.4692	2.2247	2.2247
C3	1.5363	2.5731		2.4415	1.5127	2.4404	3.5101	2.7672	2.1685	2.1945	1.0913	3.3773	2.9180	1.0923	2.2409	3.3771
C4	1.5363	2.5731	2.4415		2.4404	1.5127	3.5101	2.7672	2.1685	2.1945	3.3773	1.0913	1.0923	2.9180	3.3771	2.2409
C5	2.4127	1.4992	1.5127	2.4404		1.5022	2.2100	2.2390	2.8991	3.3462	2.1857	3.3261	3.0106	2.1352	1.0814	2.2576
C6	2.4127	1.4992	2.4404	1.5127	1.5022		2.2100	2.2390	2.8991	3.3462	3.3261	2.1857	2.1352	3.0106	2.2576	1.0814
H7	3.8998	1.0812	3.5101	3.5101	2.2100	2.2100		1.8137	3.8768	4.9816	3.8559	3.8559	4.3262	4.3262	2.5006	2.5006
H8	2.6807	1.0825	2.7672	2.7672	2.2390	2.2390	1.8137		2.2743	3.7379	2.9561	2.9561	3.8161	3.8161	3.1028	3.1028
H9	1.0899	2.8297	2.1685	2.1685	2.8991	2.8991	3.8768	2.2743		1.7489	2.3972	2.3972	3.0390	3.0390	3.9478	3.9478
H10	1.0891	3.9067	2.1945	2.1945	3.3462	3.3462	4.9816	3.7379	1.7489		2.7258	2.7258	2.4101	2.4101	4.2449	4.2449
H11	2.1940	3.0078	1.0913	3.3773	2.1857	3.3261	3.8559	2.9561	2.3972	2.7258		4.1841	3.9552	1.7597	2.7419	4.2962
H12	2.1940	3.0078	3.3773	1.0913	3.3261	2.1857	3.8559	2.9561	2.3972	2.7258	4.1841		1.7597	3.9552	4.2962	2.7419
H13	2.1748	3.4692	2.9180	1.0923	3.0106	2.1352	4.3262	3.8161	3.0390	2.4101	3.9552	1.7597		2.9987	3.7495	2.4938
H14	2.1748	3.4692	1.0923	2.9180	2.1352	3.0106	4.3262	3.8161	3.0390	2.4101	1.7597	3.9552	2.9987		2.4938	3.7495
H15	3.4094	2.2247	2.2409	3.3771	1.0814	2.2576	2.5006	3.1028	3.9478	4.2449	2.7419	4.2962	3.7495	2.4938		2.6144
H16	3.4094	2.2247	3.3771	2.2409	2.2576	1.0814	2.5006	3.1028	3.9478	4.2449	4.2962	2.7419	2.4938	3.7495	2.6144

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	104.614	C1	C3	H11	112.118
C1	C3	H14	110.518	C1	C4	C6	104.614
C1	C4	H12	112.118	C1	C4	H13	110.518
C2	C5	C3	117.366	C2	C5	C6	59.935
C2	C5	H15	118.200	C2	C6	C4	117.366
C2	C6	C5	59.935	C2	C6	H16	118.200
C3	C1	C4	105.231	C3	C1	H9	110.158
C3	C1	H10	112.289	C3	C5	C6	108.088
C3	C5	H15	118.563	C4	C1	H9	110.158
C4	C1	H10	112.289	C4	C6	C5	108.088
C4	C6	H16	118.563	C5	C2	C6	60.129
C5	C2	H7	116.912	C5	C2	H8	119.406
C5	C3	H11	113.158	C5	C3	H14	109.032
C5	C6	H16	120.948	C6	C2	H7	116.912
C6	C2	H8	119.406	C6	C4	H12	113.158
C6	C4	H13	109.032	C6	C5	H15	120.948
H7	C2	H8	113.904	H9	C1	H10	106.760
H11	C3	H14	107.394	H12	C4	H13	107.394

Number	Element	Mulliken
1	C	-0.161
2	C	-0.232
3	C	-0.139
4	C	-0.139
5	C	-0.067
6	C	-0.067
7	H	0.090
8	H	0.085
9	H	0.080
10	H	0.074
11	H	0.076
12	H	0.076
13	H	0.071
14	H	0.071
15	H	0.090
16	H	0.090

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

using model chemistry: mPW1PW91/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
	0.174	0.069	0.000	0.187
CHELPG
AIM
ESP

	x	y	z
x	8.836	0.319	0.000
y	0.319	9.953	0.000
z	0.000	0.000	9.637

<r²>	140.547
(<r²>)^1/2	11.855

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

using model chemistry: mPW1PW91/cc-pVTZ

States and conformations

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