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	hartrees
Energy at 0K	-233.027510
Energy at 298.15K
HF Energy	-233.027510
Nuclear repulsion energy	242.045276

Atom	x (Å)	y (Å)	z (Å)
C1	-0.180	1.455	0.000
C2	-0.939	-1.293	0.000
C3	0.294	0.634	1.242
C4	0.294	0.634	-1.242
C5	0.294	-0.823	0.765
C6	0.294	-0.823	-0.765
H7	-1.139	-2.368	0.000
H8	-1.839	-0.671	0.000
H9	-1.282	1.537	0.000
H10	0.228	2.479	0.000
H11	-0.358	0.797	2.118
H12	-0.358	0.797	-2.118
H13	1.325	0.922	-1.521
H14	1.325	0.922	1.521
H15	0.877	-1.556	1.327
H16	0.877	-1.556	-1.327

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		2.8503	1.5623	1.5623	2.4492	2.4492	3.9410	2.6964	1.1042	1.1029	2.2248	2.2248	2.2051	2.2051	3.4560	3.4560
C2	2.8503		2.6023	2.6023	1.5248	1.5248	1.0936	1.0940	2.8508	3.9484	3.0318	3.0318	3.5133	3.5133	2.2643	2.2643
C3	1.5623	2.6023		2.4830	1.5326	2.4794	3.5501	2.7917	2.2001	2.2255	1.1047	3.4261	2.9625	1.1064	2.2673	3.4252
C4	1.5623	2.6023	2.4830		2.4794	1.5326	3.5501	2.7917	2.2001	2.2255	3.4261	1.1047	1.1064	2.9625	3.4252	2.2673
C5	2.4492	1.5248	1.5326	2.4794		1.5297	2.2416	2.2709	2.9390	3.3905	2.2094	3.3707	3.0551	2.1634	1.0923	2.2922
C6	2.4492	1.5248	2.4794	1.5326	1.5297		2.2416	2.2709	2.9390	3.3905	3.3707	2.2094	2.1634	3.0551	2.2922	1.0923
H7	3.9410	1.0936	3.5501	3.5501	2.2416	2.2416		1.8353	3.9077	5.0362	3.8877	3.8877	4.3828	4.3828	2.5465	2.5465
H8	2.6964	1.0940	2.7917	2.7917	2.2709	2.2709	1.8353		2.2778	3.7680	2.9724	2.9724	3.8551	3.8551	3.1496	3.1496
H9	1.1042	2.8508	2.2001	2.2001	2.9390	2.9390	3.9077	2.2778		1.7792	2.4261	2.4261	3.0797	3.0797	3.9985	3.9985
H10	1.1029	3.9484	2.2255	2.2255	3.3905	3.3905	5.0362	3.7680	1.7792		2.7674	2.7674	2.4375	2.4375	4.2972	4.2972
H11	2.2248	3.0318	1.1047	3.4261	2.2094	3.3707	3.8877	2.9724	2.4261	2.7674		4.2360	4.0111	1.7902	2.7727	4.3512
H12	2.2248	3.0318	3.4261	1.1047	3.3707	2.2094	3.8877	2.9724	2.4261	2.7674	4.2360		1.7902	4.0111	4.3512	2.7727
H13	2.2051	3.5133	2.9625	1.1064	3.0551	2.1634	4.3828	3.8551	3.0797	2.4375	4.0111	1.7902		3.0417	3.8018	2.5257
H14	2.2051	3.5133	1.1064	2.9625	2.1634	3.0551	4.3828	3.8551	3.0797	2.4375	1.7902	4.0111	3.0417		2.5257	3.8018
H15	3.4560	2.2643	2.2673	3.4252	1.0923	2.2922	2.5465	3.1496	3.9985	4.2972	2.7727	4.3512	3.8018	2.5257		2.6546
H16	3.4560	2.2643	3.4252	2.2673	2.2922	1.0923	2.5465	3.1496	3.9985	4.2972	4.3512	2.7727	2.5257	3.8018	2.6546

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	104.620	C1	C3	H11	111.922
C1	C3	H14	110.266	C1	C4	C6	104.620
C1	C4	H12	111.922	C1	C4	H13	110.266
C2	C5	C3	116.671	C2	C5	C6	59.893
C2	C5	H15	118.879	C2	C6	C4	116.671
C2	C6	C5	59.893	C2	C6	H16	118.879
C3	C1	C4	105.246	C3	C1	H9	110.003
C3	C1	H10	112.083	C3	C5	C6	108.120
C3	C5	H15	118.520	C4	C1	H9	110.003
C4	C1	H10	112.083	C4	C6	C5	108.120
C4	C6	H16	118.520	C5	C2	C6	60.214
C5	C2	H7	116.803	C5	C2	H8	119.351
C5	C3	H11	112.806	C5	C3	H14	109.062
C5	C6	H16	120.989	C6	C2	H7	116.803
C6	C2	H8	119.351	C6	C4	H12	112.806
C6	C4	H13	109.062	C6	C5	H15	120.989
H7	C2	H8	114.070	H9	C1	H10	107.438
H11	C3	H14	108.123	H12	C4	H13	108.123

Number	Element	Mulliken
1	C	-0.434
2	C	-0.378
3	C	-0.370
4	C	-0.370
5	C	-0.243
6	C	-0.243
7	H	0.211
8	H	0.205
9	H	0.208
10	H	0.206
11	H	0.203
12	H	0.203
13	H	0.205
14	H	0.205
15	H	0.197
16	H	0.197

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

using model chemistry: PBEPBE/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
	0.158	0.087	0.000	0.180
CHELPG
AIM
ESP

	x	y	z
x	7.749	0.325	0.000
y	0.325	8.705	0.000
z	0.000	0.000	8.249

<r²>	143.450
(<r²>)^1/2	11.977

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

using model chemistry: PBEPBE/3-21G

States and conformations

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