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	hartrees
Energy at 0K	-234.714941
Energy at 298.15K
HF Energy	-234.714941
Nuclear repulsion energy	244.470351

Atom	x (Å)	y (Å)	z (Å)
C1	-0.169	1.452	0.000
C2	-0.921	-1.303	0.000
C3	0.286	0.632	1.228
C4	0.286	0.632	-1.228
C5	0.286	-0.813	0.754
C6	0.286	-0.813	-0.754
H7	-1.100	-2.370	0.000
H8	-1.827	-0.710	0.000
H9	-1.254	1.557	0.000
H10	0.242	2.460	0.000
H11	-0.355	0.800	2.096
H12	-0.355	0.800	-2.096
H13	1.302	0.911	-1.517
H14	1.302	0.911	1.517
H15	0.866	-1.537	1.311
H16	0.866	-1.537	-1.311

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		2.8557	1.5449	1.5449	2.4302	2.4302	3.9331	2.7245	1.0901	1.0895	2.2023	2.2023	2.1814	2.1814	3.4234	3.4234
C2	2.8557		2.5903	2.5903	1.5052	1.5052	1.0814	1.0825	2.8799	3.9394	3.0227	3.0227	3.4855	3.4855	2.2286	2.2286
C3	1.5449	2.5903		2.4557	1.5209	2.4529	3.5268	2.7881	2.1762	2.2030	1.0917	3.3888	2.9403	1.0928	2.2462	3.3889
C4	1.5449	2.5903	2.4557		2.4529	1.5209	3.5268	2.7881	2.1762	2.2030	3.3888	1.0917	1.0928	2.9403	3.3889	2.2462
C5	2.4302	1.5052	1.5209	2.4529		1.5081	2.2162	2.2457	2.9258	3.3598	2.1941	3.3368	3.0274	2.1422	1.0815	2.2636
C6	2.4302	1.5052	2.4529	1.5209	1.5081		2.2162	2.2457	2.9258	3.3598	3.3368	2.1941	2.1422	3.0274	2.2636	1.0815
H7	3.9331	1.0814	3.5268	3.5268	2.2162	2.2162		1.8116	3.9301	5.0132	3.8724	3.8724	4.3401	4.3401	2.5054	2.5054
H8	2.7245	1.0825	2.7881	2.7881	2.2457	2.2457	1.8116		2.3390	3.7863	2.9733	2.9733	3.8370	3.8370	3.1068	3.1068
H9	1.0901	2.8799	2.1762	2.1762	2.9258	2.9258	3.9301	2.3390		1.7477	2.4027	2.4027	3.0419	3.0419	3.9730	3.9730
H10	1.0895	3.9394	2.2030	2.2030	3.3598	3.3598	5.0132	3.7863	1.7477		2.7394	2.7394	2.4135	2.4135	4.2525	4.2525
H11	2.2023	3.0227	1.0917	3.3888	2.1941	3.3368	3.8724	2.9733	2.4027	2.7394		4.1911	3.9761	1.7585	2.7506	4.3077
H12	2.2023	3.0227	3.3888	1.0917	3.3368	2.1941	3.8724	2.9733	2.4027	2.7394	4.1911		1.7585	3.9761	4.3077	2.7506
H13	2.1814	3.4855	2.9403	1.0928	3.0274	2.1422	4.3401	3.8370	3.0419	2.4135	3.9761	1.7585		3.0343	3.7658	2.4949
H14	2.1814	3.4855	1.0928	2.9403	2.1422	3.0274	4.3401	3.8370	3.0419	2.4135	1.7585	3.9761	3.0343		2.4949	3.7658
H15	3.4234	2.2286	2.2462	3.3889	1.0815	2.2636	2.5054	3.1068	3.9730	4.2525	2.7506	4.3077	3.7658	2.4949		2.6222
H16	3.4234	2.2286	3.3889	2.2462	2.2636	1.0815	2.5054	3.1068	3.9730	4.2525	4.3077	2.7506	2.4949	3.7658	2.6222

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	104.867	C1	C3	H11	112.147
C1	C3	H14	110.407	C1	C4	C6	104.867
C1	C4	H12	112.147	C1	C4	H13	110.407
C2	C5	C3	117.733	C2	C5	C6	59.938
C2	C5	H15	118.058	C2	C6	C4	117.733
C2	C6	C5	59.938	C2	C6	H16	118.058
C3	C1	C4	105.270	C3	C1	H9	110.160
C3	C1	H10	112.339	C3	C5	C6	108.152
C3	C5	H15	118.357	C4	C1	H9	110.160
C4	C1	H10	112.339	C4	C6	C5	108.152
C4	C6	H16	118.357	C5	C2	C6	60.124
C5	C2	H7	116.971	C5	C2	H8	119.521
C5	C3	H11	113.210	C5	C3	H14	108.989
C5	C6	H16	121.004	C6	C2	H7	116.971
C6	C2	H8	119.521	C6	C4	H12	113.210
C6	C4	H13	108.989	C6	C5	H15	121.004
H7	C2	H8	113.693	H9	C1	H10	106.620
H11	C3	H14	107.214	H12	C4	H13	107.214

Number	Element	Mulliken
1	C	-0.167
2	C	-0.272
3	C	-0.180
4	C	-0.180
5	C	-0.050
6	C	-0.050
7	H	0.100
8	H	0.090
9	H	0.084
10	H	0.088
11	H	0.086
12	H	0.086
13	H	0.081
14	H	0.081
15	H	0.101
16	H	0.101

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

using model chemistry: B3LYP/cc-pVTZ

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
	0.178	0.063	0.000	0.189
CHELPG
AIM
ESP

	x	y	z
x	8.964	0.330	0.000
y	0.330	10.098	0.000
z	0.000	0.000	9.783

<r²>	142.198
(<r²>)^1/2	11.925

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

using model chemistry: B3LYP/cc-pVTZ

States and conformations

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