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	hartrees
Energy at 0K	-234.247723
Energy at 298.15K
HF Energy	-234.247723
Nuclear repulsion energy	242.054803

Atom	x (Å)	y (Å)	z (Å)
C1	-0.173	1.460	0.000
C2	-0.931	-1.313	0.000
C3	0.290	0.637	1.240
C4	0.290	0.637	-1.240
C5	0.290	-0.819	0.764
C6	0.290	-0.819	-0.764
H7	-1.119	-2.390	0.000
H8	-1.847	-0.714	0.000
H9	-1.273	1.560	0.000
H10	0.238	2.483	0.000
H11	-0.360	0.806	2.118
H12	-0.360	0.806	-2.118
H13	1.318	0.923	-1.532
H14	1.318	0.923	1.532
H15	0.878	-1.546	1.330
H16	0.878	-1.546	-1.330

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		2.8745	1.5588	1.5588	2.4474	2.4474	3.9644	2.7430	1.1043	1.1028	2.2242	2.2242	2.2044	2.2044	3.4512	3.4512
C2	2.8745		2.6140	2.6140	1.5228	1.5228	1.0934	1.0945	2.8937	3.9720	3.0503	3.0503	3.5224	3.5224	2.2575	2.2575
C3	1.5588	2.6140		2.4807	1.5320	2.4771	3.5621	2.8159	2.1987	2.2246	1.1049	3.4247	2.9706	1.1063	2.2629	3.4237
C4	1.5588	2.6140	2.4807		2.4771	1.5320	3.5621	2.8159	2.1987	2.2246	3.4247	1.1049	1.1063	2.9706	3.4237	2.2629
C5	2.4474	1.5228	1.5320	2.4771		1.5273	2.2446	2.2718	2.9475	3.3895	2.2130	3.3715	3.0596	2.1638	1.0935	2.2934
C6	2.4474	1.5228	2.4771	1.5320	1.5273		2.2446	2.2718	2.9475	3.3895	3.3715	2.2130	2.1638	3.0596	2.2934	1.0935
H7	3.9644	1.0934	3.5621	3.5621	2.2446	2.2446		1.8277	3.9536	5.0586	3.9090	3.9090	4.3892	4.3892	2.5435	2.5435
H8	2.7430	1.0945	2.8159	2.8159	2.2718	2.2718	1.8277		2.3453	3.8162	3.0014	3.0014	3.8786	3.8786	3.1444	3.1444
H9	1.1043	2.8937	2.1987	2.1987	2.9475	2.9475	3.9536	2.3453		1.7701	2.4266	2.4266	3.0769	3.0769	4.0059	4.0059
H10	1.1028	3.9720	2.2246	2.2246	3.3895	3.3895	5.0586	3.8162	1.7701		2.7665	2.7665	2.4389	2.4389	4.2914	4.2914
H11	2.2242	3.0503	1.1049	3.4247	2.2130	3.3715	3.9090	3.0014	2.4266	2.7665		4.2359	4.0187	1.7810	2.7724	4.3540
H12	2.2242	3.0503	3.4247	1.1049	3.3715	2.2130	3.9090	3.0014	2.4266	2.7665	4.2359		1.7810	4.0187	4.3540	2.7724
H13	2.2044	3.5224	2.9706	1.1063	3.0596	2.1638	4.3892	3.8786	3.0769	2.4389	4.0187	1.7810		3.0639	3.8060	2.5165
H14	2.2044	3.5224	1.1063	2.9706	2.1638	3.0596	4.3892	3.8786	3.0769	2.4389	1.7810	4.0187	3.0639		2.5165	3.8060
H15	3.4512	2.2575	2.2629	3.4237	1.0935	2.2934	2.5435	3.1444	4.0059	4.2914	2.7724	4.3540	3.8060	2.5165		2.6609
H16	3.4512	2.2575	3.4237	2.2629	2.2934	1.0935	2.5435	3.1444	4.0059	4.2914	4.3540	2.7724	2.5165	3.8060	2.6609

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	104.712	C1	C3	H11	112.110
C1	C3	H14	110.460	C1	C4	C6	104.712
C1	C4	H12	112.110	C1	C4	H13	110.460
C2	C5	C3	117.673	C2	C5	C6	59.902
C2	C5	H15	118.359	C2	C6	C4	117.673
C2	C6	C5	59.902	C2	C6	H16	118.359
C3	C1	C4	105.443	C3	C1	H9	110.129
C3	C1	H10	112.270	C3	C5	C6	108.128
C3	C5	H15	118.099	C4	C1	H9	110.129
C4	C1	H10	112.270	C4	C6	C5	108.128
C4	C6	H16	118.099	C5	C2	C6	60.197
C5	C2	H7	117.230	C5	C2	H8	119.555
C5	C3	H11	113.128	C5	C3	H14	109.128
C5	C6	H16	121.220	C6	C2	H7	117.230
C6	C2	H8	119.555	C6	C4	H12	113.128
C6	C4	H13	109.128	C6	C5	H15	121.220
H7	C2	H8	113.312	H9	C1	H10	106.644
H11	C3	H14	107.302	H12	C4	H13	107.302

Number	Element	Mulliken
1	C	-0.334
2	C	-0.296
3	C	-0.251
4	C	-0.251
5	C	-0.161
6	C	-0.161
7	H	0.150
8	H	0.148
9	H	0.152
10	H	0.146
11	H	0.144
12	H	0.144
13	H	0.145
14	H	0.145
15	H	0.141
16	H	0.141

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

using model chemistry: PBEPBE/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	Total
	0.169	0.102	0.000	0.198
CHELPG
AIM
ESP

	x	y	z
x	8.152	0.322	0.000
y	0.322	9.097	0.000
z	0.000	0.000	8.658

<r²>	143.887
(<r²>)^1/2	11.995

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

using model chemistry: PBEPBE/6-31G

States and conformations

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