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	hartrees
Energy at 0K	-234.609159
Energy at 298.15K
HF Energy	-234.609159
Nuclear repulsion energy	244.570246

Atom	x (Å)	y (Å)	z (Å)
C1	-0.177	1.443	0.000
C2	-0.921	-1.298	0.000
C3	0.288	0.632	1.223
C4	0.288	0.632	-1.223
C5	0.288	-0.811	0.756
C6	0.288	-0.811	-0.756
H7	-1.103	-2.371	0.000
H8	-1.829	-0.695	0.000
H9	-1.270	1.532	0.000
H10	0.221	2.464	0.000
H11	-0.349	0.804	2.102
H12	-0.349	0.804	-2.102
H13	1.313	0.914	-1.503
H14	1.313	0.914	1.503
H15	0.872	-1.542	1.312
H16	0.872	-1.542	-1.312

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		2.8401	1.5391	1.5391	2.4218	2.4218	3.9245	2.7018	1.0971	1.0963	2.2032	2.2032	2.1813	2.1813	3.4247	3.4247
C2	2.8401		2.5853	2.5853	1.5066	1.5066	1.0882	1.0895	2.8522	3.9320	3.0271	3.0271	3.4851	3.4851	2.2354	2.2354
C3	1.5391	2.5853		2.4464	1.5169	2.4491	3.5283	2.7816	2.1757	2.2039	1.0985	3.3896	2.9266	1.0995	2.2529	3.3905
C4	1.5391	2.5853	2.4464		2.4491	1.5169	3.5283	2.7816	2.1757	2.2039	3.3896	1.0985	1.0995	2.9266	3.3905	2.2529
C5	2.4218	1.5066	1.5169	2.4491		1.5113	2.2221	2.2502	2.9137	3.3619	2.1966	3.3432	3.0216	2.1415	1.0888	2.2697
C6	2.4218	1.5066	2.4491	1.5169	1.5113		2.2221	2.2502	2.9137	3.3619	3.3432	2.1966	2.1415	3.0216	2.2697	1.0888
H7	3.9245	1.0882	3.5283	3.5283	2.2221	2.2221		1.8265	3.9074	5.0132	3.8815	3.8815	4.3459	4.3459	2.5116	2.5116
H8	2.7018	1.0895	2.7816	2.7816	2.2502	2.2502	1.8265		2.2969	3.7661	2.9755	2.9755	3.8367	3.8367	3.1197	3.1197
H9	1.0971	2.8522	2.1757	2.1757	2.9137	2.9137	3.9074	2.2969		1.7581	2.4074	2.4074	3.0519	3.0519	3.9702	3.9702
H10	1.0963	3.9320	2.2039	2.2039	3.3619	3.3619	5.0132	3.7661	1.7581		2.7382	2.7382	2.4198	2.4198	4.2655	4.2655
H11	2.2032	3.0271	1.0985	3.3896	2.1966	3.3432	3.8815	2.9755	2.4074	2.7382		4.2031	3.9712	1.7698	2.7599	4.3183
H12	2.2032	3.0271	3.3896	1.0985	3.3432	2.1966	3.8815	2.9755	2.4074	2.7382	4.2031		1.7698	3.9712	4.3183	2.7599
H13	2.1813	3.4851	2.9266	1.0995	3.0216	2.1415	4.3459	3.8367	3.0519	2.4198	3.9712	1.7698		3.0068	3.7621	2.5025
H14	2.1813	3.4851	1.0995	2.9266	2.1415	3.0216	4.3459	3.8367	3.0519	2.4198	1.7698	3.9712	3.0068		2.5025	3.7621
H15	3.4247	2.2354	2.2529	3.3905	1.0888	2.2697	2.5116	3.1197	3.9702	4.2655	2.7599	4.3183	3.7621	2.5025		2.6244
H16	3.4247	2.2354	3.3905	2.2529	2.2697	1.0888	2.5116	3.1197	3.9702	4.2655	4.3183	2.7599	2.5025	3.7621	2.6244

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	104.831	C1	C3	H11	112.220
C1	C3	H14	110.413	C1	C4	C6	104.831
C1	C4	H12	112.220	C1	C4	H13	110.413
C2	C5	C3	117.535	C2	C5	C6	59.897
C2	C5	H15	118.028	C2	C6	C4	117.535
C2	C6	C5	59.897	C2	C6	H16	118.028
C3	C1	C4	105.267	C3	C1	H9	110.116
C3	C1	H10	112.415	C3	C5	C6	107.953
C3	C5	H15	118.753	C4	C1	H9	110.116
C4	C1	H10	112.415	C4	C6	C5	107.953
C4	C6	H16	118.753	C5	C2	C6	60.206
C5	C2	H7	116.910	C5	C2	H8	119.299
C5	C3	H11	113.286	C5	C3	H14	108.818
C5	C6	H16	120.744	C6	C2	H7	116.910
C6	C2	H8	119.299	C6	C4	H12	113.286
C6	C4	H13	108.818	C6	C5	H15	120.744
H7	C2	H8	114.008	H9	C1	H10	106.558
H11	C3	H14	107.257	H12	C4	H13	107.257

Number	Element	Mulliken
1	C	0.419
2	C	0.817
3	C	0.617
4	C	0.617
5	C	0.579
6	C	0.579
7	H	-0.527
8	H	-0.505
9	H	-0.322
10	H	-0.274
11	H	-0.223
12	H	-0.223
13	H	-0.257
14	H	-0.257
15	H	-0.520
16	H	-0.520

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

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
	0.186	0.071	0.000	0.199
CHELPG
AIM
ESP

	x	y	z
x	9.266	0.335	0.000
y	0.335	10.405	0.000
z	0.000	0.000	10.189

<r²>	141.721
(<r²>)^1/2	11.905

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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