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	hartrees
Energy at 0K	-234.390760
Energy at 298.15K
HF Energy	-234.390760
Nuclear repulsion energy	244.599701

Atom	x (Å)	y (Å)	z (Å)
C1	-0.176	1.442	0.000
C2	-0.922	-1.294	0.000
C3	0.288	0.631	1.225
C4	0.288	0.631	-1.225
C5	0.288	-0.811	0.754
C6	0.288	-0.811	-0.754
H7	-1.106	-2.369	0.000
H8	-1.831	-0.690	0.000
H9	-1.270	1.537	0.000
H10	0.230	2.462	0.000
H11	-0.356	0.799	2.100
H12	-0.356	0.799	-2.100
H13	1.313	0.913	-1.509
H14	1.313	0.913	1.509
H15	0.872	-1.542	1.313
H16	0.872	-1.542	-1.313

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		2.8367	1.5403	1.5403	2.4211	2.4211	3.9229	2.6994	1.0982	1.0974	2.2039	2.2039	2.1843	2.1843	3.4249	3.4249
C2	2.8367		2.5827	2.5827	1.5051	1.5051	1.0899	1.0914	2.8522	3.9291	3.0190	3.0190	3.4848	3.4848	2.2373	2.2373
C3	1.5403	2.5827		2.4491	1.5172	2.4482	3.5271	2.7808	2.1784	2.2034	1.0995	3.3906	2.9327	1.1004	2.2520	3.3919
C4	1.5403	2.5827	2.4491		2.4482	1.5172	3.5271	2.7808	2.1784	2.2034	3.3906	1.0995	1.1004	2.9327	3.3919	2.2520
C5	2.4211	1.5051	1.5172	2.4482		1.5075	2.2219	2.2520	2.9166	3.3594	2.1954	3.3395	3.0237	2.1434	1.0903	2.2691
C6	2.4211	1.5051	2.4482	1.5172	1.5075		2.2219	2.2520	2.9166	3.3594	3.3395	2.1954	2.1434	3.0237	2.2691	1.0903
H7	3.9229	1.0899	3.5271	3.5271	2.2219	2.2219		1.8282	3.9086	5.0120	3.8740	3.8740	4.3472	4.3472	2.5144	2.5144
H8	2.6994	1.0914	2.7808	2.7808	2.2520	2.2520	1.8282		2.2962	3.7661	2.9672	2.9672	3.8378	3.8378	3.1236	3.1236
H9	1.0982	2.8522	2.1784	2.1784	2.9166	2.9166	3.9086	2.2962		1.7625	2.4063	2.4063	3.0551	3.0551	3.9738	3.9738
H10	1.0974	3.9291	2.2034	2.2034	3.3594	3.3594	5.0120	3.7661	1.7625		2.7421	2.7421	2.4178	2.4178	4.2625	4.2625
H11	2.2039	3.0190	1.0995	3.3906	2.1954	3.3395	3.8740	2.9672	2.4063	2.7421		4.2004	3.9774	1.7738	2.7581	4.3175
H12	2.2039	3.0190	3.3906	1.0995	3.3395	2.1954	3.8740	2.9672	2.4063	2.7421	4.2004		1.7738	3.9774	4.3175	2.7581
H13	2.1843	3.4848	2.9327	1.1004	3.0237	2.1434	4.3472	3.8378	3.0551	2.4178	3.9774	1.7738		3.0173	3.7666	2.5022
H14	2.1843	3.4848	1.1004	2.9327	2.1434	3.0237	4.3472	3.8378	3.0551	2.4178	1.7738	3.9774	3.0173		2.5022	3.7666
H15	3.4249	2.2373	2.2520	3.3919	1.0903	2.2691	2.5144	3.1236	3.9738	4.2625	2.7581	4.3175	3.7666	2.5022		2.6269
H16	3.4249	2.2373	3.3919	2.2520	2.2691	1.0903	2.5144	3.1236	3.9738	4.2625	4.3175	2.7581	2.5022	3.7666	2.6269

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	104.718	C1	C3	H11	112.123
C1	C3	H14	110.505	C1	C4	C6	104.718
C1	C4	H12	112.123	C1	C4	H13	110.505
C2	C5	C3	117.420	C2	C5	C6	59.947
C2	C5	H15	118.211	C2	C6	C4	117.420
C2	C6	C5	59.947	C2	C6	H16	118.211
C3	C1	C4	105.311	C3	C1	H9	110.176
C3	C1	H10	112.216	C3	C5	C6	108.079
C3	C5	H15	118.548	C4	C1	H9	110.176
C4	C1	H10	112.216	C4	C6	C5	108.079
C4	C6	H16	118.548	C5	C2	C6	60.106
C5	C2	H7	116.886	C5	C2	H8	119.446
C5	C3	H11	113.108	C5	C3	H14	108.902
C5	C6	H16	120.888	C6	C2	H7	116.886
C6	C2	H8	119.446	C6	C4	H12	113.108
C6	C4	H13	108.902	C6	C5	H15	120.888
H7	C2	H8	113.895	H9	C1	H10	106.791
H11	C3	H14	107.471	H12	C4	H13	107.471

Number	Element	Mulliken
1	C	0.468
2	C	0.883
3	C	0.677
4	C	0.677
5	C	0.594
6	C	0.594
7	H	-0.555
8	H	-0.527
9	H	-0.341
10	H	-0.303
11	H	-0.251
12	H	-0.251
13	H	-0.283
14	H	-0.283
15	H	-0.549
16	H	-0.549

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

using model chemistry: HSEh1PBE/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
	0.188	0.067	0.000	0.199
CHELPG
AIM
ESP

	x	y	z
x	9.341	0.331	0.000
y	0.331	10.480	0.000
z	0.000	0.000	10.255

<r²>	141.734
(<r²>)^1/2	11.905

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

using model chemistry: HSEh1PBE/aug-cc-pVDZ

States and conformations

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