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	hartrees
Energy at 0K	-234.564938
Energy at 298.15K
HF Energy	-234.564938
Nuclear repulsion energy	244.158750

Atom	x (Å)	y (Å)	z (Å)
C1	-0.176	1.445	0.000
C2	-0.922	-1.299	0.000
C3	0.288	0.632	1.226
C4	0.288	0.632	-1.226
C5	0.288	-0.813	0.755
C6	0.288	-0.813	-0.755
H7	-1.104	-2.377	0.000
H8	-1.836	-0.697	0.000
H9	-1.273	1.542	0.000
H10	0.229	2.468	0.000
H11	-0.356	0.802	2.105
H12	-0.356	0.802	-2.105
H13	1.315	0.916	-1.513
H14	1.315	0.916	1.513
H15	0.874	-1.544	1.318
H16	0.874	-1.544	-1.318

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		2.8442	1.5427	1.5427	2.4254	2.4254	3.9332	2.7100	1.1017	1.1005	2.2087	2.2087	2.1889	2.1889	3.4313	3.4313
C2	2.8442		2.5884	2.5884	1.5072	1.5072	1.0928	1.0943	2.8625	3.9398	3.0283	3.0283	3.4932	3.4932	2.2413	2.2413
C3	1.5427	2.5884		2.4528	1.5198	2.4524	3.5351	2.7895	2.1836	2.2088	1.1026	3.3977	2.9391	1.1036	2.2556	3.3990
C4	1.5427	2.5884	2.4528		2.4524	1.5198	3.5351	2.7895	2.1836	2.2088	3.3977	1.1026	1.1036	2.9391	3.3990	2.2556
C5	2.4254	1.5072	1.5198	2.4524		1.5103	2.2261	2.2570	2.9240	3.3673	2.2011	3.3474	3.0309	2.1488	1.0932	2.2752
C6	2.4254	1.5072	2.4524	1.5198	1.5103		2.2261	2.2570	2.9240	3.3673	3.3474	2.2011	2.1488	3.0309	2.2752	1.0932
H7	3.9332	1.0928	3.5351	3.5351	2.2261	2.2261		1.8324	3.9221	5.0254	3.8859	3.8859	4.3572	4.3572	2.5188	2.5188
H8	2.7100	1.0943	2.7895	2.7895	2.2570	2.2570	1.8324		2.3081	3.7793	2.9785	2.9785	3.8496	3.8496	3.1301	3.1301
H9	1.1017	2.8625	2.1836	2.1836	2.9240	2.9240	3.9221	2.3081		1.7653	2.4128	2.4128	3.0626	3.0626	3.9835	3.9835
H10	1.1005	3.9398	2.2088	2.2088	3.3673	3.3673	5.0254	3.7793	1.7653		2.7479	2.7479	2.4243	2.4243	4.2722	4.2722
H11	2.2087	3.0283	1.1026	3.3977	2.2011	3.3474	3.8859	2.9785	2.4128	2.7479		4.2109	3.9869	1.7765	2.7634	4.3286
H12	2.2087	3.0283	3.3977	1.1026	3.3474	2.2011	3.8859	2.9785	2.4128	2.7479	4.2109		1.7765	3.9869	4.3286	2.7634
H13	2.1889	3.4932	2.9391	1.1036	3.0309	2.1488	4.3572	3.8496	3.0626	2.4243	3.9869	1.7765		3.0253	3.7761	2.5068
H14	2.1889	3.4932	1.1036	2.9391	2.1488	3.0309	4.3572	3.8496	3.0626	2.4243	1.7765	3.9869	3.0253		2.5068	3.7761
H15	3.4313	2.2413	2.2556	3.3990	1.0932	2.2752	2.5188	3.1301	3.9835	4.2722	2.7634	4.3286	3.7761	2.5068		2.6360
H16	3.4313	2.2413	3.3990	2.2556	2.2752	1.0932	2.5188	3.1301	3.9835	4.2722	4.3286	2.7634	2.5068	3.7761	2.6360

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	104.740	C1	C3	H11	112.155
C1	C3	H14	110.520	C1	C4	C6	104.740
C1	C4	H12	112.155	C1	C4	H13	110.520
C2	C5	C3	117.541	C2	C5	C6	59.932
C2	C5	H15	118.188	C2	C6	C4	117.541
C2	C6	C5	59.932	C2	C6	H16	118.188
C3	C1	C4	105.306	C3	C1	H9	110.218
C3	C1	H10	112.290	C3	C5	C6	108.064
C3	C5	H15	118.447	C4	C1	H9	110.218
C4	C1	H10	112.290	C4	C6	C5	108.064
C4	C6	H16	118.447	C5	C2	C6	60.135
C5	C2	H7	116.880	C5	C2	H8	119.505
C5	C3	H11	113.188	C5	C3	H14	108.961
C5	C6	H16	120.989	C6	C2	H7	116.880
C6	C2	H8	119.505	C6	C4	H12	113.188
C6	C4	H13	108.961	C6	C5	H15	120.989
H7	C2	H8	113.819	H9	C1	H10	106.572
H11	C3	H14	107.270	H12	C4	H13	107.270

Number	Element	Mulliken
1	C	-0.118
2	C	0.002
3	C	0.028
4	C	0.028
5	C	-0.114
6	C	-0.114
7	H	0.040
8	H	0.036
9	H	0.041
10	H	0.030
11	H	0.032
12	H	0.032
13	H	0.035
14	H	0.035
15	H	0.004
16	H	0.004

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

using model chemistry: B3PW91/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
	0.171	0.083	0.000	0.190
CHELPG
AIM
ESP

	x	y	z
x	8.443	0.298	0.000
y	0.298	9.518	0.000
z	0.000	0.000	9.087

<r²>	141.874
(<r²>)^1/2	11.911

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

using model chemistry: B3PW91/cc-pVDZ

States and conformations

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