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	hartrees
Energy at 0K	-233.352085
Energy at 298.15K
HF Energy	-233.352085
Nuclear repulsion energy	242.758924

Atom	x (Å)	y (Å)	z (Å)
C1	-0.177	1.455	0.000
C2	-0.935	-1.295	0.000
C3	0.292	0.633	1.239
C4	0.292	0.633	-1.239
C5	0.292	-0.821	0.762
C6	0.292	-0.821	-0.762
H7	-1.130	-2.362	0.000
H8	-1.831	-0.683	0.000
H9	-1.269	1.541	0.000
H10	0.231	2.471	0.000
H11	-0.355	0.796	2.108
H12	-0.355	0.796	-2.108
H13	1.315	0.918	-1.518
H14	1.315	0.918	1.518
H15	0.872	-1.547	1.321
H16	0.872	-1.547	-1.321

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		2.8528	1.5597	1.5597	2.4465	2.4465	3.9349	2.7036	1.0954	1.0944	2.2163	2.2163	2.1952	2.1952	3.4439	3.4439
C2	2.8528		2.5994	2.5994	1.5204	1.5204	1.0852	1.0852	2.8559	3.9420	3.0251	3.0251	3.5019	3.5019	2.2523	2.2523
C3	1.5597	2.5994		2.4781	1.5302	2.4738	3.5396	2.7886	2.1907	2.2174	1.0961	3.4133	2.9543	1.0977	2.2571	3.4117
C4	1.5597	2.5994	2.4781		2.4738	1.5302	3.5396	2.7886	2.1907	2.2174	3.4133	1.0961	1.0977	2.9543	3.4117	2.2571
C5	2.4465	1.5204	1.5302	2.4738		1.5247	2.2314	2.2605	2.9329	3.3796	2.2013	3.3577	3.0448	2.1546	1.0837	2.2806
C6	2.4465	1.5204	2.4738	1.5302	1.5247		2.2314	2.2605	2.9329	3.3796	3.3577	2.2013	2.1546	3.0448	2.2806	1.0837
H7	3.9349	1.0852	3.5396	3.5396	2.2314	2.2314		1.8196	3.9061	5.0211	3.8753	3.8753	4.3640	4.3640	2.5333	2.5333
H8	2.7036	1.0852	2.7886	2.7886	2.2605	2.2605	1.8196		2.2944	3.7685	2.9682	2.9682	3.8427	3.8427	3.1302	3.1302
H9	1.0954	2.8559	2.1907	2.1907	2.9329	2.9329	3.9061	2.2944		1.7652	2.4158	2.4158	3.0611	3.0611	3.9835	3.9835
H10	1.0944	3.9420	2.2174	2.2174	3.3796	3.3796	5.0211	3.7685	1.7652		2.7558	2.7558	2.4264	2.4264	4.2774	4.2774
H11	2.2163	3.0251	1.0961	3.4133	2.2013	3.3577	3.8753	2.9682	2.4158	2.7558		4.2165	3.9941	1.7757	2.7596	4.3303
H12	2.2163	3.0251	3.4133	1.0961	3.3577	2.2013	3.8753	2.9682	2.4158	2.7558	4.2165		1.7757	3.9941	4.3303	2.7596
H13	2.1952	3.5019	2.9543	1.0977	3.0448	2.1546	4.3640	3.8427	3.0611	2.4264	3.9941	1.7757		3.0357	3.7855	2.5125
H14	2.1952	3.5019	1.0977	2.9543	2.1546	3.0448	4.3640	3.8427	3.0611	2.4264	1.7757	3.9941	3.0357		2.5125	3.7855
H15	3.4439	2.2523	2.2571	3.4117	1.0837	2.2806	2.5333	3.1302	3.9835	4.2774	2.7596	4.3303	3.7855	2.5125		2.6410
H16	3.4439	2.2523	3.4117	2.2571	2.2806	1.0837	2.5333	3.1302	3.9835	4.2774	4.3303	2.7596	2.5125	3.7855	2.6410

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	104.699	C1	C3	H11	111.946
C1	C3	H14	110.184	C1	C4	C6	104.699
C1	C4	H12	111.946	C1	C4	H13	110.184
C2	C5	C3	116.882	C2	C5	C6	59.907
C2	C5	H15	118.784	C2	C6	C4	116.882
C2	C6	C5	59.907	C2	C6	H16	118.784
C3	C1	C4	105.203	C3	C1	H9	109.967
C3	C1	H10	112.139	C3	C5	C6	108.153
C3	C5	H15	118.420	C4	C1	H9	109.967
C4	C1	H10	112.139	C4	C6	C5	108.153
C4	C6	H16	118.420	C5	C2	C6	60.187
C5	C2	H7	116.848	C5	C2	H8	119.418
C5	C3	H11	112.851	C5	C3	H14	109.039
C5	C6	H16	121.001	C6	C2	H7	116.848
C6	C2	H8	119.418	C6	C4	H12	112.851
C6	C4	H13	109.039	C6	C5	H15	121.001
H7	C2	H8	113.945	H9	C1	H10	107.438
H11	C3	H14	108.078	H12	C4	H13	108.078

Number	Element	Mulliken
1	C	-0.401
2	C	-0.355
3	C	-0.342
4	C	-0.342
5	C	-0.228
6	C	-0.228
7	H	0.197
8	H	0.192
9	H	0.193
10	H	0.191
11	H	0.188
12	H	0.188
13	H	0.189
14	H	0.189
15	H	0.183
16	H	0.183

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

using model chemistry: B3LYP/3-21G

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
	0.160	0.079	0.000	0.178
CHELPG
AIM
ESP

	x	y	z
x	7.604	0.322	0.000
y	0.322	8.464	0.000
z	0.000	0.000	8.069

<r²>	143.084
(<r²>)^1/2	11.962

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

using model chemistry: B3LYP/3-21G

States and conformations

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