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	hartrees
Energy at 0K	-234.504069
Energy at 298.15K
HF Energy	-234.504069
Nuclear repulsion energy	241.423381

Atom	x (Å)	y (Å)	z (Å)
C1	-0.156	1.473	0.000
C2	-0.936	-1.323	0.000
C3	0.286	0.638	1.243
C4	0.286	0.638	-1.243
C5	0.286	-0.821	0.766
C6	0.286	-0.821	-0.766
H7	-1.113	-2.405	0.000
H8	-1.855	-0.723	0.000
H9	-1.253	1.604	0.000
H10	0.284	2.486	0.000
H11	-0.375	0.811	2.114
H12	-0.375	0.811	-2.114
H13	1.314	0.913	-1.550
H14	1.314	0.913	1.550
H15	0.879	-1.554	1.326
H16	0.879	-1.554	-1.326

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		2.9027	1.5616	1.5616	2.4589	2.4589	3.9941	2.7763	1.1047	1.1044	2.2263	2.2263	2.2084	2.2084	3.4634	3.4634
C2	2.9027		2.6233	2.6233	1.5267	1.5267	1.0963	1.0976	2.9441	3.9994	3.0562	3.0562	3.5305	3.5305	2.2596	2.2596
C3	1.5616	2.6233		2.4862	1.5350	2.4830	3.5718	2.8247	2.2017	2.2274	1.1070	3.4262	2.9892	1.1077	2.2725	3.4288
C4	1.5616	2.6233	2.4862		2.4830	1.5350	3.5718	2.8247	2.2017	2.2274	3.4262	1.1070	1.1077	2.9892	3.4288	2.2725
C5	2.4589	1.5267	1.5350	2.4830		1.5320	2.2471	2.2758	2.9728	3.3948	2.2179	3.3761	3.0709	2.1635	1.0968	2.2945
C6	2.4589	1.5267	2.4830	1.5350	1.5320		2.2471	2.2758	2.9728	3.3948	3.3761	2.2179	2.1635	3.0709	2.2945	1.0968
H7	3.9941	1.0963	3.5718	3.5718	2.2471	2.2471		1.8387	4.0114	5.0863	3.9189	3.9189	4.3931	4.3931	2.5392	2.5392
H8	2.7763	1.0976	2.8247	2.8247	2.2758	2.2758	1.8387		2.4035	3.8564	3.0025	3.0025	3.8885	3.8885	3.1504	3.1504
H9	1.1047	2.9441	2.2017	2.2017	2.9728	2.9728	4.0114	2.4035		1.7722	2.4230	2.4230	3.0772	3.0772	4.0349	4.0349
H10	1.1044	3.9994	2.2274	2.2274	3.3948	3.3948	5.0863	3.8564	1.7722		2.7765	2.7765	2.4365	2.4365	4.2937	4.2937
H11	2.2263	3.0562	1.1070	3.4262	2.2179	3.3761	3.9189	3.0025	2.4230	2.7765		4.2287	4.0361	1.7831	2.7912	4.3592
H12	2.2263	3.0562	3.4262	1.1070	3.3761	2.2179	3.9189	3.0025	2.4230	2.7765	4.2287		1.7831	4.0361	4.3592	2.7912
H13	2.2084	3.5305	2.9892	1.1077	3.0709	2.1635	4.3931	3.8885	3.0772	2.4365	4.0361	1.7831		3.1003	3.8143	2.5158
H14	2.2084	3.5305	1.1077	2.9892	2.1635	3.0709	4.3931	3.8885	3.0772	2.4365	1.7831	4.0361	3.1003		2.5158	3.8143
H15	3.4634	2.2596	2.2725	3.4288	1.0968	2.2945	2.5392	3.1504	4.0349	4.2937	2.7912	4.3592	3.8143	2.5158		2.6514
H16	3.4634	2.2596	3.4288	2.2725	2.2945	1.0968	2.5392	3.1504	4.0349	4.2937	4.3592	2.7912	2.5158	3.8143	2.6514

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	105.131	C1	C3	H11	111.953
C1	C3	H14	110.499	C1	C4	C6	105.131
C1	C4	H12	111.953	C1	C4	H13	110.499
C2	C5	C3	117.921	C2	C5	C6	59.884
C2	C5	H15	117.994	C2	C6	C4	117.921
C2	C6	C5	59.884	C2	C6	H16	117.994
C3	C1	C4	105.513	C3	C1	H9	110.149
C3	C1	H10	112.197	C3	C5	C6	108.108
C3	C5	H15	118.473	C4	C1	H9	110.149
C4	C1	H10	112.197	C4	C6	C5	108.108
C4	C6	H16	118.473	C5	C2	C6	60.231
C5	C2	H7	116.945	C5	C2	H8	119.366
C5	C3	H11	113.181	C5	C3	H14	108.825
C5	C6	H16	120.682	C6	C2	H7	116.945
C6	C2	H8	119.366	C6	C4	H12	113.181
C6	C4	H13	108.825	C6	C5	H15	120.682
H7	C2	H8	113.875	H9	C1	H10	106.681
H11	C3	H14	107.247	H12	C4	H13	107.247

Number	Element	Mulliken
1	C	0.934
2	C	1.259
3	C	1.184
4	C	1.184
5	C	0.914
6	C	0.914
7	H	-0.814
8	H	-0.758
9	H	-0.581
10	H	-0.550
11	H	-0.503
12	H	-0.503
13	H	-0.545
14	H	-0.545
15	H	-0.795
16	H	-0.795

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

using model chemistry: BLYP/aug-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
	0.198	0.065	0.000	0.208
CHELPG
AIM
ESP

	x	y	z
x	9.871	0.365	0.000
y	0.365	11.160	0.000
z	0.000	0.000	10.914

<r²>	145.745
(<r²>)^1/2	12.072

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

using model chemistry: BLYP/aug-cc-pVDZ

States and conformations

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