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	hartrees
Energy at 0K	-234.111845
Energy at 298.15K	-234.123804
HF Energy	-233.078453
Nuclear repulsion energy	245.401843

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3263	3109	9.00
2	A'	3217	3065	12.03
3	A'	3167	3018	18.88
4	A'	3152	3004	26.14
5	A'	3122	2975	31.70
6	A'	3096	2950	16.12
7	A'	3069	2925	22.10
8	A'	1527	1455	3.86
9	A'	1505	1434	3.65
10	A'	1493	1422	3.69
11	A'	1397	1331	0.60
12	A'	1326	1263	0.92
13	A'	1270	1210	0.61
14	A'	1201	1145	1.05
15	A'	1133	1080	0.10
16	A'	1059	1009	0.03
17	A'	979	933	4.35
18	A'	915	872	0.17
19	A'	876	835	3.38
20	A'	832	792	7.01
21	A'	827	788	2.06
22	A'	614	585	1.17
23	A'	395	376	0.55
24	A'	257	245	0.00
25	A"	3208	3057	8.93
26	A"	3122	2975	13.97
27	A"	3068	2924	54.83
28	A"	1501	1430	2.01
29	A"	1361	1297	1.88
30	A"	1339	1276	2.27
31	A"	1312	1250	0.60
32	A"	1215	1158	0.02
33	A"	1185	1129	0.08
34	A"	1096	1044	1.62
35	A"	1089	1038	0.21
36	A"	1038	989	8.81
37	A"	994	947	0.04
38	A"	985	938	0.98
39	A"	890	848	0.06
40	A"	774	737	10.91
41	A"	602	574	0.52
42	A"	289	276	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	-0.198	1.430	0.000
C2	-0.919	-1.285	0.000
C3	0.293	0.632	1.219
C4	0.293	0.632	-1.219
C5	0.293	-0.810	0.756
C6	0.293	-0.810	-0.756
H7	-1.109	-2.349	0.000
H8	-1.811	-0.673	0.000
H9	-1.287	1.477	0.000
H10	0.165	2.457	0.000
H11	-0.330	0.800	2.099
H12	-0.330	0.800	-2.099
H13	1.315	0.923	-1.475
H14	1.315	0.923	1.475
H15	0.867	-1.541	1.308
H16	0.867	-1.541	-1.308

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		2.8088	1.5380	1.5380	2.4147	2.4147	3.8864	2.6502	1.0895	1.0893	2.1950	2.1950	2.1728	2.1728	3.4164	3.4164
C2	2.8088		2.5750	2.5750	1.5055	1.5055	1.0802	1.0817	2.7866	3.8956	3.0169	3.0169	3.4700	3.4700	2.2287	2.2287
C3	1.5380	2.5750		2.4385	1.5147	2.4453	3.5120	2.7603	2.1677	2.1985	1.0914	3.3804	2.8958	1.0923	2.2489	3.3820
C4	1.5380	2.5750	2.4385		2.4453	1.5147	3.5120	2.7603	2.1677	2.1985	3.3804	1.0914	1.0923	2.8958	3.3820	2.2489
C5	2.4147	1.5055	1.5147	2.4453		1.5114	2.2143	2.2403	2.8811	3.3556	2.1880	3.3364	3.0038	2.1366	1.0808	2.2633
C6	2.4147	1.5055	2.4453	1.5147	1.5114		2.2143	2.2403	2.8811	3.3556	3.3364	2.1880	2.1366	3.0038	2.2633	1.0808
H7	3.8864	1.0802	3.5120	3.5120	2.2143	2.2143		1.8166	3.8299	4.9711	3.8636	3.8636	4.3303	4.3303	2.5033	2.5033
H8	2.6502	1.0817	2.7603	2.7603	2.2403	2.2403	1.8166		2.2134	3.7016	2.9615	2.9615	3.8071	3.8071	3.1043	3.1043
H9	1.0895	2.7866	2.1677	2.1677	2.8811	2.8811	3.8299	2.2134		1.7514	2.4038	2.4038	3.0414	3.0414	3.9319	3.9319
H10	1.0893	3.8956	2.1985	2.1985	3.3556	3.3556	4.9711	3.7016	1.7514		2.7190	2.7190	2.4182	2.4182	4.2644	4.2644
H11	2.1950	3.0169	1.0914	3.3804	2.1880	3.3364	3.8636	2.9615	2.4038	2.7190		4.1976	3.9358	1.7635	2.7461	4.3039
H12	2.1950	3.0169	3.3804	1.0914	3.3364	2.1880	3.8636	2.9615	2.4038	2.7190	4.1976		1.7635	3.9358	4.3039	2.7461
H13	2.1728	3.4700	2.8958	1.0923	3.0038	2.1366	4.3303	3.8071	3.0414	2.4182	3.9358	1.7635		2.9495	3.7440	2.5100
H14	2.1728	3.4700	1.0923	2.8958	2.1366	3.0038	4.3303	3.8071	3.0414	2.4182	1.7635	3.9358	2.9495		2.5100	3.7440
H15	3.4164	2.2287	2.2489	3.3820	1.0808	2.2633	2.5033	3.1043	3.9319	4.2644	2.7461	4.3039	3.7440	2.5100		2.6164
H16	3.4164	2.2287	3.3820	2.2489	2.2633	1.0808	2.5033	3.1043	3.9319	4.2644	4.3039	2.7461	2.5100	3.7440	2.6164

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	104.558	C1	C3	H11	112.079
C1	C3	H14	110.243	C1	C4	C6	104.558
C1	C4	H12	112.079	C1	C4	H13	110.243
C2	C5	C3	116.993	C2	C5	C6	59.871
C2	C5	H15	118.086	C2	C6	C4	116.993
C2	C6	C5	59.871	C2	C6	H16	118.086
C3	C1	C4	104.890	C3	C1	H9	110.006
C3	C1	H10	112.484	C3	C5	C6	107.821
C3	C5	H15	119.153	C4	C1	H9	110.006
C4	C1	H10	112.484	C4	C6	C5	107.821
C4	C6	H16	119.153	C5	C2	C6	60.258
C5	C2	H7	116.860	C5	C2	H8	119.066
C5	C3	H11	113.197	C5	C3	H14	109.006
C5	C6	H16	120.744	C6	C2	H7	116.860
C6	C2	H8	119.066	C6	C4	H12	113.197
C6	C4	H13	109.006	C6	C5	H15	120.744
H7	C2	H8	114.333	H9	C1	H10	106.996
H11	C3	H14	107.724	H12	C4	H13	107.724

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

using model chemistry: MP2/aug-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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All results from a given calculation for C6H10 (Bicyclo[3.1.0]hexane)

using model chemistry: MP2/aug-cc-pVTZ

States and conformations

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