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	hartrees
Energy at 0K	-234.584931
Energy at 298.15K
HF Energy	-234.584931
Nuclear repulsion energy	244.843466

Atom	x (Å)	y (Å)	z (Å)
C1	-0.181	1.440	0.000
C2	-0.919	-1.294	0.000
C3	0.289	0.631	1.225
C4	0.289	0.631	-1.225
C5	0.289	-0.811	0.753
C6	0.289	-0.811	-0.753
H7	-1.104	-2.364	0.000
H8	-1.826	-0.694	0.000
H9	-1.272	1.525	0.000
H10	0.214	2.460	0.000
H11	-0.349	0.799	2.100
H12	-0.349	0.799	-2.100
H13	1.310	0.917	-1.504
H14	1.310	0.917	1.504
H15	0.870	-1.539	1.312
H16	0.870	-1.539	-1.312

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		2.8325	1.5410	1.5410	2.4203	2.4203	3.9150	2.6948	1.0944	1.0935	2.2017	2.2017	2.1814	2.1814	3.4207	3.4207
C2	2.8325		2.5820	2.5820	1.5034	1.5034	1.0859	1.0873	2.8415	3.9216	3.0194	3.0194	3.4812	3.4812	2.2327	2.2327
C3	1.5410	2.5820		2.4492	1.5177	2.4481	3.5232	2.7799	2.1759	2.2022	1.0956	3.3889	2.9273	1.0964	2.2482	3.3886
C4	1.5410	2.5820	2.4492		2.4481	1.5177	3.5232	2.7799	2.1759	2.2022	3.3889	1.0956	1.0964	2.9273	3.3886	2.2482
C5	2.4203	1.5034	1.5177	2.4481		1.5066	2.2178	2.2479	2.9091	3.3578	2.1939	3.3376	3.0205	2.1428	1.0862	2.2658
C6	2.4203	1.5034	2.4481	1.5177	1.5066		2.2178	2.2479	2.9091	3.3578	3.3376	2.1939	2.1428	3.0205	2.2658	1.0862
H7	3.9150	1.0859	3.5232	3.5232	2.2178	2.2178		1.8196	3.8932	5.0011	3.8713	3.8713	4.3419	4.3419	2.5103	2.5103
H8	2.6948	1.0873	2.7799	2.7799	2.2479	2.2479	1.8196		2.2874	3.7562	2.9699	2.9699	3.8327	3.8327	3.1154	3.1154
H9	1.0944	2.8415	2.1759	2.1759	2.9091	2.9091	3.8932	2.2874		1.7554	2.4058	2.4058	3.0494	3.0494	3.9622	3.9622
H10	1.0935	3.9216	2.2022	2.2022	3.3578	3.3578	5.0011	3.7562	1.7554		2.7355	2.7355	2.4178	2.4178	4.2594	4.2594
H11	2.2017	3.0194	1.0956	3.3889	2.1939	3.3376	3.8713	2.9699	2.4058	2.7355		4.1992	3.9687	1.7663	2.7517	4.3120
H12	2.2017	3.0194	3.3889	1.0956	3.3376	2.1939	3.8713	2.9699	2.4058	2.7355	4.1992		1.7663	3.9687	4.3120	2.7517
H13	2.1814	3.4812	2.9273	1.0964	3.0205	2.1428	4.3419	3.8327	3.0494	2.4178	3.9687	1.7663		3.0078	3.7619	2.5015
H14	2.1814	3.4812	1.0964	2.9273	2.1428	3.0205	4.3419	3.8327	3.0494	2.4178	1.7663	3.9687	3.0078		2.5015	3.7619
H15	3.4207	2.2327	2.2482	3.3886	1.0862	2.2658	2.5103	3.1154	3.9622	4.2594	2.7517	4.3120	3.7619	2.5015		2.6246
H16	3.4207	2.2327	3.3886	2.2482	2.2658	1.0862	2.5103	3.1154	3.9622	4.2594	4.3120	2.7517	2.5015	3.7619	2.6246

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	104.610	C1	C3	H11	112.139
C1	C3	H14	110.471	C1	C4	C6	104.610
C1	C4	H12	112.139	C1	C4	H13	110.471
C2	C5	C3	117.449	C2	C5	C6	59.929
C2	C5	H15	118.233	C2	C6	C4	117.449
C2	C6	C5	59.929	C2	C6	H16	118.233
C3	C1	C4	105.250	C3	C1	H9	110.157
C3	C1	H10	112.308	C3	C5	C6	108.092
C3	C5	H15	118.470	C4	C1	H9	110.157
C4	C1	H10	112.308	C4	C6	C5	108.092
C4	C6	H16	118.470	C5	C2	C6	60.141
C5	C2	H7	116.948	C5	C2	H8	119.519
C5	C3	H11	113.191	C5	C3	H14	109.049
C5	C6	H16	120.974	C6	C2	H7	116.948
C6	C2	H8	119.519	C6	C4	H12	113.191
C6	C4	H13	109.049	C6	C5	H15	120.974
H7	C2	H8	113.717	H9	C1	H10	106.707
H11	C3	H14	107.372	H12	C4	H13	107.372

Number	Element	Mulliken
1	C	-0.377
2	C	-0.371
3	C	-0.304
4	C	-0.304
5	C	-0.169
6	C	-0.169
7	H	0.177
8	H	0.174
9	H	0.172
10	H	0.171
11	H	0.167
12	H	0.167
13	H	0.165
14	H	0.165
15	H	0.168
16	H	0.168

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

using model chemistry: mPW1PW91/6-31G*

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
	0.166	0.075	0.000	0.182
CHELPG
AIM
ESP

	x	y	z
x	7.968	0.301	0.000
y	0.301	8.903	0.000
z	0.000	0.000	8.475

<r²>	140.923
(<r²>)^1/2	11.871

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

using model chemistry: mPW1PW91/6-31G*

States and conformations

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