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	hartrees
Energy at 0K	-233.089685
Energy at 298.15K	-233.101708
HF Energy	-233.089685
Nuclear repulsion energy	243.947472

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3269	3149	10.93
2	A'	3236	3117	8.38
3	A'	3180	3063	13.74
4	A'	3155	3039	30.02
5	A'	3127	3012	28.96
6	A'	3098	2984	9.94
7	A'	3077	2964	18.67
8	A'	1563	1505	8.20
9	A'	1542	1485	5.23
10	A'	1520	1465	6.23
11	A'	1410	1358	0.24
12	A'	1333	1284	2.42
13	A'	1301	1254	2.01
14	A'	1205	1160	2.21
15	A'	1148	1106	0.15
16	A'	1088	1048	0.10
17	A'	985	949	4.87
18	A'	909	876	1.51
19	A'	886	853	1.07
20	A'	846	815	11.65
21	A'	828	798	2.06
22	A'	632	609	2.37
23	A'	413	398	1.53
24	A'	253	244	0.01
25	A"	3224	3106	8.94
26	A"	3125	3010	14.27
27	A"	3075	2962	44.90
28	A"	1533	1477	3.39
29	A"	1380	1329	4.46
30	A"	1365	1315	5.03
31	A"	1351	1301	0.03
32	A"	1237	1192	0.18
33	A"	1222	1177	0.11
34	A"	1127	1086	0.28
35	A"	1110	1069	4.21
36	A"	1085	1046	15.26
37	A"	1014	977	0.78
38	A"	981	945	0.40
39	A"	902	869	0.27
40	A"	772	743	13.11
41	A"	619	596	0.62
42	A"	298	287	0.13

Atom	x (Å)	y (Å)	z (Å)
C1	-0.188	1.439	0.000
C2	-0.932	-1.277	0.000
C3	0.295	0.629	1.232
C4	0.295	0.629	-1.232
C5	0.295	-0.817	0.759
C6	0.295	-0.817	-0.759
H7	-1.136	-2.344	0.000
H8	-1.821	-0.654	0.000
H9	-1.282	1.504	0.000
H10	0.205	2.460	0.000
H11	-0.349	0.789	2.104
H12	-0.349	0.789	-2.104
H13	1.319	0.919	-1.501
H14	1.319	0.919	1.501
H15	0.873	-1.546	1.316
H16	0.873	-1.546	-1.316

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		2.8160	1.5513	1.5513	2.4286	2.4286	3.8991	2.6545	1.0961	1.0948	2.2083	2.2083	2.1895	2.1895	3.4301	3.4301
C2	2.8160		2.5801	2.5801	1.5145	1.5145	1.0855	1.0858	2.8031	3.9069	3.0066	3.0066	3.4850	3.4850	2.2498	2.2498
C3	1.5513	2.5801		2.4639	1.5214	2.4610	3.5215	2.7643	2.1841	2.2091	1.0964	3.4019	2.9327	1.0981	2.2519	3.3997
C4	1.5513	2.5801	2.4639		2.4610	1.5214	3.5215	2.7643	2.1841	2.2091	3.4019	1.0964	1.0981	2.9327	3.3997	2.2519
C5	2.4286	1.5145	1.5214	2.4610		1.5187	2.2258	2.2540	2.9070	3.3656	2.1920	3.3462	3.0286	2.1480	1.0841	2.2746
C6	2.4286	1.5145	2.4610	1.5214	1.5187		2.2258	2.2540	2.9070	3.3656	3.3462	2.1920	2.1480	3.0286	2.2746	1.0841
H7	3.8991	1.0855	3.5215	3.5215	2.2258	2.2258		1.8230	3.8500	4.9876	3.8552	3.8552	4.3504	4.3504	2.5306	2.5306
H8	2.6545	1.0858	2.7643	2.7643	2.2540	2.2540	1.8230		2.2242	3.7156	2.9459	2.9459	3.8196	3.8196	3.1280	3.1280
H9	1.0961	2.8031	2.1841	2.1841	2.9070	2.9070	3.8500	2.2242		1.7683	2.4103	2.4103	3.0597	3.0597	3.9595	3.9595
H10	1.0948	3.9069	2.2091	2.2091	3.3656	3.3656	4.9876	3.7156	1.7683		2.7439	2.7439	2.4226	2.4226	4.2697	4.2697
H11	2.2083	3.0066	1.0964	3.4019	2.1920	3.3462	3.8552	2.9459	2.4103	2.7439		4.2090	3.9747	1.7792	2.7509	4.3184
H12	2.2083	3.0066	3.4019	1.0964	3.3462	2.1920	3.8552	2.9459	2.4103	2.7439	4.2090		1.7792	3.9747	4.3184	2.7509
H13	2.1895	3.4850	2.9327	1.0981	3.0286	2.1480	4.3504	3.8196	3.0597	2.4226	3.9747	1.7792		3.0014	3.7699	2.5121
H14	2.1895	3.4850	1.0981	2.9327	2.1480	3.0286	4.3504	3.8196	3.0597	2.4226	1.7792	3.9747	3.0014		2.5121	3.7699
H15	3.4301	2.2498	2.2519	3.3997	1.0841	2.2746	2.5306	3.1280	3.9595	4.2697	2.7509	4.3184	3.7699	2.5121		2.6328
H16	3.4301	2.2498	3.3997	2.2519	2.2746	1.0841	2.5306	3.1280	3.9595	4.2697	4.3184	2.7509	2.5121	3.7699	2.6328

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	104.441	C1	C3	H11	111.887
C1	C3	H14	110.292	C1	C4	C6	104.441
C1	C4	H12	111.887	C1	C4	H13	110.292
C2	C5	C3	116.399	C2	C5	C6	59.907
C2	C5	H15	119.018	C2	C6	C4	116.399
C2	C6	C5	59.907	C2	C6	H16	119.018
C3	C1	C4	105.152	C3	C1	H9	109.987
C3	C1	H10	112.048	C3	C5	C6	108.098
C3	C5	H15	118.646	C4	C1	H9	109.987
C4	C1	H10	112.048	C4	C6	C5	108.098
C4	C6	H16	118.646	C5	C2	C6	60.187
C5	C2	H7	116.795	C5	C2	H8	119.270
C5	C3	H11	112.719	C5	C3	H14	109.103
C5	C6	H16	120.918	C6	C2	H7	116.795
C6	C2	H8	119.270	C6	C4	H12	112.719
C6	C4	H13	109.103	C6	C5	H15	120.918
H7	C2	H8	114.190	H9	C1	H10	107.627
H11	C3	H14	108.345	H12	C4	H13	108.345

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

using model chemistry: HSEh1PBE/3-21G

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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Number	Element	Mulliken
1	C	-0.461
2	C	-0.401
3	C	-0.391
4	C	-0.391
5	C	-0.269
6	C	-0.269
7	H	0.226
8	H	0.219
9	H	0.219
10	H	0.219
11	H	0.216
12	H	0.216
13	H	0.217
14	H	0.217
15	H	0.215
16	H	0.215

	x	y	z	Total
	0.162	0.083	0.000	0.182
CHELPG
AIM
ESP

	x	y	z
x	7.572	0.317	0.000
y	0.317	8.408	0.000
z	0.000	0.000	8.027

<r²>	141.579
(<r²>)^1/2	11.899

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

using model chemistry: HSEh1PBE/3-21G

States and conformations

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