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	hartrees
Energy at 0K	-233.276690
Energy at 298.15K
HF Energy	-233.276690
Nuclear repulsion energy	243.436336

Atom	x (Å)	y (Å)	z (Å)
C1	-0.184	1.445	0.000
C2	-0.934	-1.284	0.000
C3	0.294	0.630	1.235
C4	0.294	0.630	-1.235
C5	0.294	-0.819	0.761
C6	0.294	-0.819	-0.761
H7	-1.134	-2.351	0.000
H8	-1.826	-0.665	0.000
H9	-1.278	1.519	0.000
H10	0.216	2.465	0.000
H11	-0.352	0.792	2.107
H12	-0.352	0.792	-2.107
H13	1.318	0.919	-1.508
H14	1.318	0.919	1.508
H15	0.873	-1.547	1.318
H16	0.873	-1.547	-1.318

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		2.8302	1.5546	1.5546	2.4355	2.4355	3.9137	2.6737	1.0966	1.0954	2.2121	2.2121	2.1924	2.1924	3.4362	3.4362
C2	2.8302		2.5879	2.5879	1.5173	1.5173	1.0862	1.0862	2.8243	3.9212	3.0142	3.0142	3.4926	3.4926	2.2519	2.2519
C3	1.5546	2.5879		2.4699	1.5249	2.4664	3.5295	2.7744	2.1876	2.2126	1.0970	3.4074	2.9420	1.0987	2.2548	3.4054
C4	1.5546	2.5879	2.4699		2.4664	1.5249	3.5295	2.7744	2.1876	2.2126	3.4074	1.0970	1.0987	2.9420	3.4054	2.2548
C5	2.4355	1.5173	1.5249	2.4664		1.5215	2.2289	2.2577	2.9182	3.3714	2.1961	3.3517	3.0357	2.1511	1.0847	2.2778
C6	2.4355	1.5173	2.4664	1.5249	1.5215		2.2289	2.2577	2.9182	3.3714	3.3517	2.1961	2.1511	3.0357	2.2778	1.0847
H7	3.9137	1.0862	3.5295	3.5295	2.2289	2.2289		1.8230	3.8734	5.0021	3.8640	3.8640	4.3572	4.3572	2.5326	2.5326
H8	2.6737	1.0862	2.7744	2.7744	2.2577	2.2577	1.8230		2.2519	3.7371	2.9551	2.9551	3.8301	3.8301	3.1307	3.1307
H9	1.0966	2.8243	2.1876	2.1876	2.9182	2.9182	3.8734	2.2519		1.7682	2.4134	2.4134	3.0617	3.0617	3.9707	3.9707
H10	1.0954	3.9212	2.2126	2.2126	3.3714	3.3714	5.0021	3.7371	1.7682		2.7496	2.7496	2.4243	2.4243	4.2737	4.2737
H11	2.2121	3.0142	1.0970	3.4074	2.1961	3.3517	3.8640	2.9551	2.4134	2.7496		4.2134	3.9839	1.7792	2.7555	4.3246
H12	2.2121	3.0142	3.4074	1.0970	3.3517	2.1961	3.8640	2.9551	2.4134	2.7496	4.2134		1.7792	3.9839	4.3246	2.7555
H13	2.1924	3.4926	2.9420	1.0987	3.0357	2.1511	4.3572	3.8301	3.0617	2.4243	3.9839	1.7792		3.0156	3.7772	2.5132
H14	2.1924	3.4926	1.0987	2.9420	2.1511	3.0357	4.3572	3.8301	3.0617	2.4243	1.7792	3.9839	3.0156		2.5132	3.7772
H15	3.4362	2.2519	2.2548	3.4054	1.0847	2.2778	2.5326	3.1307	3.9707	4.2737	2.7555	4.3246	3.7772	2.5132		2.6366
H16	3.4362	2.2519	3.4054	2.2548	2.2778	1.0847	2.5326	3.1307	3.9707	4.2737	4.3246	2.7555	2.5132	3.7772	2.6366

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	104.533	C1	C3	H11	111.917
C1	C3	H14	110.254	C1	C4	C6	104.533
C1	C4	H12	111.917	C1	C4	H13	110.254
C2	C5	C3	116.572	C2	C5	C6	59.909
C2	C5	H15	118.928	C2	C6	C4	116.572
C2	C6	C5	59.909	C2	C6	H16	118.928
C3	C1	C4	105.195	C3	C1	H9	110.001
C3	C1	H10	112.056	C3	C5	C6	108.119
C3	C5	H15	118.576	C4	C1	H9	110.001
C4	C1	H10	112.056	C4	C6	C5	108.119
C4	C6	H16	118.576	C5	C2	C6	60.183
C5	C2	H7	116.794	C5	C2	H8	119.338
C5	C3	H11	112.762	C5	C3	H14	109.072
C5	C6	H16	120.932	C6	C2	H7	116.794
C6	C2	H8	119.338	C6	C4	H12	112.762
C6	C4	H13	109.072	C6	C5	H15	120.932
H7	C2	H8	114.109	H9	C1	H10	107.544
H11	C3	H14	108.253	H12	C4	H13	108.253

Number	Element	Mulliken
1	C	-0.454
2	C	-0.398
3	C	-0.387
4	C	-0.387
5	C	-0.263
6	C	-0.263
7	H	0.223
8	H	0.217
9	H	0.217
10	H	0.216
11	H	0.213
12	H	0.213
13	H	0.214
14	H	0.214
15	H	0.212
16	H	0.212

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

using model chemistry: B3PW91/3-21G*

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
	0.161	0.086	0.000	0.183
CHELPG
AIM
ESP

	x	y	z
x	7.614	0.320	0.000
y	0.320	8.463	0.000
z	0.000	0.000	8.075

<r²>	142.093
(<r²>)^1/2	11.920

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

using model chemistry: B3PW91/3-21G*

States and conformations

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