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	hartrees
Energy at 0K	-234.312923
Energy at 298.15K
HF Energy	-234.312923
Nuclear repulsion energy	242.904325

Atom	x (Å)	y (Å)	z (Å)
C1	-0.175	1.453	0.000
C2	-0.927	-1.306	0.000
C3	0.289	0.635	1.232
C4	0.289	0.635	-1.232
C5	0.289	-0.816	0.759
C6	0.289	-0.816	-0.759
H7	-1.110	-2.390	0.000
H8	-1.846	-0.700	0.000
H9	-1.279	1.553	0.000
H10	0.235	2.481	0.000
H11	-0.360	0.806	2.116
H12	-0.360	0.806	-2.116
H13	1.322	0.920	-1.522
H14	1.322	0.920	1.522
H15	0.879	-1.552	1.326
H16	0.879	-1.552	-1.326

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		2.8593	1.5501	1.5501	2.4373	2.4373	3.9549	2.7249	1.1085	1.1072	2.2202	2.2202	2.2009	2.2009	3.4490	3.4490
C2	2.8593		2.6007	2.6007	1.5142	1.5142	1.0994	1.1012	2.8807	3.9614	3.0430	3.0430	3.5115	3.5115	2.2532	2.2532
C3	1.5501	2.6007		2.4646	1.5266	2.4641	3.5533	2.8032	2.1955	2.2204	1.1095	3.4148	2.9559	1.1105	2.2667	3.4168
C4	1.5501	2.6007	2.4646		2.4641	1.5266	3.5533	2.8032	2.1955	2.2204	3.4148	1.1095	1.1105	2.9559	3.4168	2.2667
C5	2.4373	1.5142	1.5266	2.4641		1.5179	2.2379	2.2686	2.9408	3.3843	2.2124	3.3643	3.0477	2.1602	1.1000	2.2881
C6	2.4373	1.5142	2.4641	1.5266	1.5179		2.2379	2.2686	2.9408	3.3843	3.3643	2.2124	2.1602	3.0477	2.2881	1.1000
H7	3.9549	1.0994	3.5533	3.5533	2.2379	2.2379		1.8436	3.9467	5.0535	3.9058	3.9058	4.3806	4.3806	2.5326	2.5326
H8	2.7249	1.1012	2.8032	2.8032	2.2686	2.2686	1.8436		2.3230	3.8012	2.9922	2.9922	3.8703	3.8703	3.1474	3.1474
H9	1.1085	2.8807	2.1955	2.1955	2.9408	2.9408	3.9467	2.3230		1.7759	2.4248	2.4248	3.0798	3.0798	4.0066	4.0066
H10	1.1072	3.9614	2.2204	2.2204	3.3843	3.3843	5.0535	3.8012	1.7759		2.7635	2.7635	2.4366	2.4366	4.2939	4.2939
H11	2.2202	3.0430	1.1095	3.4148	2.2124	3.3643	3.9058	2.9922	2.4248	2.7635		4.2318	4.0100	1.7874	2.7780	4.3520
H12	2.2202	3.0430	3.4148	1.1095	3.3643	2.2124	3.9058	2.9922	2.4248	2.7635	4.2318		1.7874	4.0100	4.3520	2.7780
H13	2.2009	3.5115	2.9559	1.1105	3.0477	2.1602	4.3806	3.8703	3.0798	2.4366	4.0100	1.7874		3.0448	3.7974	2.5191
H14	2.2009	3.5115	1.1105	2.9559	2.1602	3.0477	4.3806	3.8703	3.0798	2.4366	1.7874	4.0100	3.0448		2.5191	3.7974
H15	3.4490	2.2532	2.2667	3.4168	1.1000	2.2881	2.5326	3.1474	4.0066	4.2939	2.7780	4.3520	3.7974	2.5191		2.6520
H16	3.4490	2.2532	3.4168	2.2667	2.2881	1.1000	2.5326	3.1474	4.0066	4.2939	4.3520	2.7780	2.5191	3.7974	2.6520

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	104.778	C1	C3	H11	112.125
C1	C3	H14	110.536	C1	C4	C6	104.778
C1	C4	H12	112.125	C1	C4	H13	110.536
C2	C5	C3	117.575	C2	C5	C6	59.918
C2	C5	H15	118.196	C2	C6	C4	117.575
C2	C6	C5	59.918	C2	C6	H16	118.196
C3	C1	C4	105.308	C3	C1	H9	110.234
C3	C1	H10	112.283	C3	C5	C6	108.063
C3	C5	H15	118.403	C4	C1	H9	110.234
C4	C1	H10	112.283	C4	C6	C5	108.063
C4	C6	H16	118.403	C5	C2	C6	60.163
C5	C2	H7	116.907	C5	C2	H8	119.478
C5	C3	H11	113.177	C5	C3	H14	108.979
C5	C6	H16	121.030	C6	C2	H7	116.907
C6	C2	H8	119.478	C6	C4	H12	113.177
C6	C4	H13	108.979	C6	C5	H15	121.030
H7	C2	H8	113.809	H9	C1	H10	106.552
H11	C3	H14	107.244	H12	C4	H13	107.244

Number	Element	Mulliken
1	C	-0.090
2	C	0.028
3	C	0.050
4	C	0.050
5	C	-0.088
6	C	-0.088
7	H	0.024
8	H	0.021
9	H	0.029
10	H	0.015
11	H	0.018
12	H	0.018
13	H	0.022
14	H	0.022
15	H	-0.015
16	H	-0.015

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

using model chemistry: PBEPBE/cc-pVDZ

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
	0.168	0.081	0.000	0.187
CHELPG
AIM
ESP

	x	y	z
x	8.696	0.299	0.000
y	0.299	9.880	0.000
z	0.000	0.000	9.369

<r²>	143.247
(<r²>)^1/2	11.969

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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