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	hartrees
Energy at 0K	-234.347356
Energy at 298.15K
HF Energy	-234.347356
Nuclear repulsion energy	243.363895

Atom	x (Å)	y (Å)	z (Å)
C1	-0.175	1.452	0.000
C2	-0.925	-1.305	0.000
C3	0.288	0.634	1.232
C4	0.288	0.634	-1.232
C5	0.288	-0.816	0.758
C6	0.288	-0.816	-0.758
H7	-1.109	-2.381	0.000
H8	-1.839	-0.704	0.000
H9	-1.272	1.552	0.000
H10	0.231	2.474	0.000
H11	-0.356	0.804	2.110
H12	-0.356	0.804	-2.110
H13	1.314	0.919	-1.520
H14	1.314	0.919	1.520
H15	0.875	-1.547	1.320
H16	0.875	-1.547	-1.320

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		2.8570	1.5495	1.5495	2.4358	2.4358	3.9456	2.7233	1.1008	1.0999	2.2147	2.2147	2.1944	2.1944	3.4409	3.4409
C2	2.8570		2.5978	2.5978	1.5117	1.5117	1.0923	1.0938	2.8772	3.9519	3.0368	3.0368	3.5029	3.5029	2.2451	2.2451
C3	1.5495	2.5978		2.4634	1.5255	2.4620	3.5444	2.7986	2.1890	2.2151	1.1023	3.4074	2.9509	1.1033	2.2605	3.4075
C4	1.5495	2.5978	2.4634		2.4620	1.5255	3.5444	2.7986	2.1890	2.2151	3.4074	1.1023	1.1033	2.9509	3.4075	2.2605
C5	2.4358	1.5117	1.5255	2.4620		1.5159	2.2309	2.2609	2.9346	3.3769	2.2060	3.3561	3.0419	2.1549	1.0930	2.2793
C6	2.4358	1.5117	2.4620	1.5255	1.5159		2.2309	2.2609	2.9346	3.3769	3.3561	2.2060	2.1549	3.0419	2.2793	1.0930
H7	3.9456	1.0923	3.5444	3.5444	2.2309	2.2309		1.8295	3.9363	5.0372	3.8943	3.8943	4.3675	4.3675	2.5247	2.5247
H8	2.7233	1.0938	2.7986	2.7986	2.2609	2.2609	1.8295		2.3257	3.7927	2.9875	2.9875	3.8585	3.8585	3.1335	3.1335
H9	1.1008	2.8772	2.1890	2.1890	2.9346	2.9346	3.9363	2.3257		1.7631	2.4187	2.4187	3.0658	3.0658	3.9939	3.9939
H10	1.0999	3.9519	2.2151	2.2151	3.3769	3.3769	5.0372	3.7927	1.7631		2.7544	2.7544	2.4302	2.4302	4.2812	4.2812
H11	2.2147	3.0368	1.1023	3.4074	2.2060	3.3561	3.8943	2.9875	2.4187	2.7544		4.2200	3.9978	1.7750	2.7689	4.3363
H12	2.2147	3.0368	3.4074	1.1023	3.3561	2.2060	3.8943	2.9875	2.4187	2.7544	4.2200		1.7750	3.9978	4.3363	2.7689
H13	2.1944	3.5029	2.9509	1.1033	3.0419	2.1549	4.3675	3.8585	3.0658	2.4302	3.9978	1.7750		3.0408	3.7866	2.5126
H14	2.1944	3.5029	1.1033	2.9509	2.1549	3.0419	4.3675	3.8585	3.0658	2.4302	1.7750	3.9978	3.0408		2.5126	3.7866
H15	3.4409	2.2451	2.2605	3.4075	1.0930	2.2793	2.5247	3.1335	3.9939	4.2812	2.7689	4.3363	3.7866	2.5126		2.6391
H16	3.4409	2.2451	3.4075	2.2605	2.2793	1.0930	2.5247	3.1335	3.9939	4.2812	4.3363	2.7689	2.5126	3.7866	2.6391

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	104.768	C1	C3	H11	112.169
C1	C3	H14	110.490	C1	C4	C6	104.768
C1	C4	H12	112.169	C1	C4	H13	110.490
C2	C5	C3	117.591	C2	C5	C6	59.908
C2	C5	H15	118.188	C2	C6	C4	117.591
C2	C6	C5	59.908	C2	C6	H16	118.188
C3	C1	C4	105.289	C3	C1	H9	110.218
C3	C1	H10	112.345	C3	C5	C6	108.093
C3	C5	H15	118.441	C4	C1	H9	110.218
C4	C1	H10	112.345	C4	C6	C5	108.093
C4	C6	H16	118.441	C5	C2	C6	60.184
C5	C2	H7	116.992	C5	C2	H8	119.534
C5	C3	H11	113.187	C5	C3	H14	109.056
C5	C6	H16	120.918	C6	C2	H7	116.992
C6	C2	H8	119.534	C6	C4	H12	113.187
C6	C4	H13	109.056	C6	C5	H15	120.918
H7	C2	H8	113.630	H9	C1	H10	106.482
H11	C3	H14	107.172	H12	C4	H13	107.172

Number	Element	Mulliken
1	C	-0.513
2	C	-0.420
3	C	-0.363
4	C	-0.363
5	C	-0.228
6	C	-0.228
7	H	0.220
8	H	0.213
9	H	0.219
10	H	0.218
11	H	0.213
12	H	0.213
13	H	0.210
14	H	0.210
15	H	0.200
16	H	0.200

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

using model chemistry: PBEPBE/6-311G*

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
	0.183	0.054	0.000	0.191
CHELPG
AIM
ESP

	x	y	z
x	8.788	0.309	0.000
y	0.309	9.950	0.000
z	0.000	0.000	9.541

<r²>	143.034
(<r²>)^1/2	11.960

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

using model chemistry: PBEPBE/6-311G*

States and conformations

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