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	hartrees
Energy at 0K	-234.586675
Energy at 298.15K
HF Energy	-234.586675
Nuclear repulsion energy	241.790150

Atom	x (Å)	y (Å)	z (Å)
C1	-0.166	1.467	0.000
C2	-0.937	-1.323	0.000
C3	0.289	0.639	1.241
C4	0.289	0.639	-1.241
C5	0.289	-0.820	0.765
C6	0.289	-0.820	-0.765
H7	-1.120	-2.394	0.000
H8	-1.850	-0.732	0.000
H9	-1.257	1.579	0.000
H10	0.254	2.480	0.000
H11	-0.360	0.808	2.111
H12	-0.360	0.808	-2.111
H13	1.311	0.921	-1.536
H14	1.311	0.921	1.536
H15	0.873	-1.541	1.330
H16	0.873	-1.541	-1.330

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		2.8942	1.5602	1.5602	2.4539	2.4539	3.9772	2.7692	1.0971	1.0964	2.2198	2.2198	2.1994	2.1994	3.4494	3.4494
C2	2.8942		2.6254	2.6254	1.5307	1.5307	1.0870	1.0870	2.9188	3.9845	3.0541	3.0541	3.5278	3.5278	2.2571	2.2571
C3	1.5602	2.6254		2.4829	1.5342	2.4808	3.5673	2.8274	2.1947	2.2207	1.0982	3.4187	2.9726	1.0998	2.2586	3.4216
C4	1.5602	2.6254	2.4829		2.4808	1.5342	3.5673	2.8274	2.1947	2.2207	3.4187	1.0982	1.0998	2.9726	3.4216	2.2586
C5	2.4539	1.5307	1.5342	2.4808		1.5307	2.2472	2.2733	2.9546	3.3872	2.2093	3.3680	3.0609	2.1603	1.0865	2.2920
C6	2.4539	1.5307	2.4808	1.5342	1.5307		2.2472	2.2733	2.9546	3.3872	3.3680	2.2093	2.1603	3.0609	2.2920	1.0865
H7	3.9772	1.0870	3.5673	3.5673	2.2472	2.2472		1.8156	3.9752	5.0638	3.9097	3.9097	4.3881	4.3881	2.5433	2.5433
H8	2.7692	1.0870	2.8274	2.8274	2.2733	2.2733	1.8156		2.3850	3.8390	3.0074	3.0074	3.8829	3.8829	3.1365	3.1365
H9	1.0971	2.9188	2.1947	2.1947	2.9546	2.9546	3.9752	2.3850		1.7596	2.4196	2.4196	3.0637	3.0637	4.0052	4.0052
H10	1.0964	3.9845	2.2207	2.2207	3.3872	3.3872	5.0638	3.8390	1.7596		2.7618	2.7618	2.4301	2.4301	4.2803	4.2803
H11	2.2198	3.0541	1.0982	3.4187	2.2093	3.3680	3.9097	3.0074	2.4196	2.7618		4.2216	4.0128	1.7705	2.7656	4.3451
H12	2.2198	3.0541	3.4187	1.0982	3.3680	2.2093	3.9097	3.0074	2.4196	2.7618	4.2216		1.7705	4.0128	4.3451	2.7656
H13	2.1994	3.5278	2.9726	1.0998	3.0609	2.1603	4.3881	3.8829	3.0637	2.4301	4.0128	1.7705		3.0718	3.8038	2.5092
H14	2.1994	3.5278	1.0998	2.9726	2.1603	3.0609	4.3881	3.8829	3.0637	2.4301	1.7705	4.0128	3.0718		2.5092	3.8038
H15	3.4494	2.2571	2.2586	3.4216	1.0865	2.2920	2.5433	3.1365	4.0052	4.2803	2.7656	4.3451	3.8038	2.5092		2.6606
H16	3.4494	2.2571	3.4216	2.2586	2.2920	1.0865	2.5433	3.1365	4.0052	4.2803	4.3451	2.7656	2.5092	3.8038	2.6606

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	104.933	C1	C3	H11	112.062
C1	C3	H14	110.356	C1	C4	C6	104.933
C1	C4	H12	112.062	C1	C4	H13	110.356
C2	C5	C3	117.872	C2	C5	C6	59.998
C2	C5	H15	118.184	C2	C6	C4	117.872
C2	C6	C5	59.998	C2	C6	H16	118.184
C3	C1	C4	105.442	C3	C1	H9	110.138
C3	C1	H10	112.245	C3	C5	C6	108.077
C3	C5	H15	118.032	C4	C1	H9	110.138
C4	C1	H10	112.245	C4	C6	C5	108.077
C4	C6	H16	118.032	C5	C2	C6	60.003
C5	C2	H7	117.287	C5	C2	H8	119.598
C5	C3	H11	113.082	C5	C3	H14	109.086
C5	C6	H16	121.327	C6	C2	H7	117.287
C6	C2	H8	119.598	C6	C4	H12	113.082
C6	C4	H13	109.086	C6	C5	H15	121.327
H7	C2	H8	113.263	H9	C1	H10	106.676
H11	C3	H14	107.316	H12	C4	H13	107.316

Number	Element	Mulliken
1	C	-0.438
2	C	-0.531
3	C	-0.378
4	C	-0.378
5	C	-0.149
6	C	-0.149
7	H	0.222
8	H	0.205
9	H	0.199
10	H	0.202
11	H	0.193
12	H	0.193
13	H	0.182
14	H	0.182
15	H	0.222
16	H	0.222

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

using model chemistry: B3LYP/SDD

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
	0.214	0.164	0.000	0.270
CHELPG
AIM
ESP

	x	y	z
x	7.903	0.355	0.000
y	0.355	8.781	0.000
z	0.000	0.000	8.673

<r²>	144.223
(<r²>)^1/2	12.009

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

using model chemistry: B3LYP/SDD

States and conformations

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