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	hartrees
Energy at 0K	-234.709657
Energy at 298.15K	-234.721576
HF Energy	-234.709657
Nuclear repulsion energy	244.245971

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3200	3090	19.25
2	A'	3165	3055	18.04
3	A'	3120	3012	25.29
4	A'	3093	2986	45.98
5	A'	3066	2959	56.87
6	A'	3045	2940	6.13
7	A'	3027	2923	27.39
8	A'	1520	1468	3.00
9	A'	1500	1448	4.04
10	A'	1494	1442	3.48
11	A'	1397	1349	0.73
12	A'	1323	1278	0.83
13	A'	1264	1220	0.82
14	A'	1204	1162	0.99
15	A'	1135	1095	0.12
16	A'	1068	1032	0.07
17	A'	968	935	4.27
18	A'	893	862	0.34
19	A'	869	839	1.47
20	A'	830	801	9.23
21	A'	814	786	1.90
22	A'	631	609	1.36
23	A'	393	380	0.64
24	A'	227	219	0.02
25	A"	3156	3047	17.40
26	A"	3061	2955	23.88
27	A"	3026	2921	67.81
28	A"	1498	1447	1.72
29	A"	1365	1318	1.74
30	A"	1336	1290	2.21
31	A"	1323	1277	0.26
32	A"	1215	1173	0.06
33	A"	1189	1148	0.13
34	A"	1105	1067	1.14
35	A"	1081	1044	0.53
36	A"	1052	1016	8.54
37	A"	995	960	0.75
38	A"	968	934	0.98
39	A"	888	857	0.10
40	A"	757	730	11.47
41	A"	618	596	0.38
42	A"	300	289	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	-0.170	1.453	0.000
C2	-0.922	-1.304	0.000
C3	0.286	0.633	1.229
C4	0.286	0.633	-1.229
C5	0.286	-0.814	0.755
C6	0.286	-0.814	-0.755
H7	-1.102	-2.372	0.000
H8	-1.829	-0.710	0.000
H9	-1.257	1.557	0.000
H10	0.241	2.463	0.000
H11	-0.355	0.800	2.098
H12	-0.355	0.800	-2.098
H13	1.304	0.912	-1.517
H14	1.304	0.912	1.517
H15	0.868	-1.538	1.312
H16	0.868	-1.538	-1.312

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		2.8573	1.5462	1.5462	2.4325	2.4325	3.9364	2.7251	1.0914	1.0909	2.2047	2.2047	2.1834	2.1834	3.4271	3.4271
C2	2.8573		2.5921	2.5921	1.5063	1.5063	1.0830	1.0840	2.8803	3.9425	3.0249	3.0249	3.4882	3.4882	2.2315	2.2315
C3	1.5462	2.5921		2.4576	1.5224	2.4551	3.5302	2.7899	2.1782	2.2054	1.0931	3.3920	2.9420	1.0941	2.2490	3.3922
C4	1.5462	2.5921	2.4576		2.4551	1.5224	3.5302	2.7899	2.1782	2.2054	3.3920	1.0931	1.0941	2.9420	3.3922	2.2490
C5	2.4325	1.5063	1.5224	2.4551		1.5094	2.2185	2.2479	2.9278	3.3636	2.1960	3.3400	3.0296	2.1442	1.0832	2.2658
C6	2.4325	1.5063	2.4551	1.5224	1.5094		2.2185	2.2479	2.9278	3.3636	3.3400	2.1960	2.1442	3.0296	2.2658	1.0832
H7	3.9364	1.0830	3.5302	3.5302	2.2185	2.2185		1.8143	3.9318	5.0180	3.8757	3.8757	4.3443	4.3443	2.5089	2.5089
H8	2.7251	1.0840	2.7899	2.7899	2.2479	2.2479	1.8143		2.3375	3.7880	2.9752	2.9752	3.8399	3.8399	3.1111	3.1111
H9	1.0914	2.8803	2.1782	2.1782	2.9278	2.9278	3.9318	2.3375		1.7502	2.4053	2.4053	3.0453	3.0453	3.9768	3.9768
H10	1.0909	3.9425	2.2054	2.2054	3.3636	3.3636	5.0180	3.7880	1.7502		2.7425	2.7425	2.4164	2.4164	4.2577	4.2577
H11	2.2047	3.0249	1.0931	3.3920	2.1960	3.3400	3.8757	2.9752	2.4053	2.7425		4.1956	3.9793	1.7612	2.7538	4.3119
H12	2.2047	3.0249	3.3920	1.0931	3.3400	2.1960	3.8757	2.9752	2.4053	2.7425	4.1956		1.7612	3.9793	4.3119	2.7538
H13	2.1834	3.4882	2.9420	1.0941	3.0296	2.1442	4.3443	3.8399	3.0453	2.4164	3.9793	1.7612		3.0348	3.7684	2.4974
H14	2.1834	3.4882	1.0941	2.9420	2.1442	3.0296	4.3443	3.8399	3.0453	2.4164	1.7612	3.9793	3.0348		2.4974	3.7684
H15	3.4271	2.2315	2.2490	3.3922	1.0832	2.2658	2.5089	3.1111	3.9768	4.2577	2.7538	4.3119	3.7684	2.4974		2.6240
H16	3.4271	2.2315	3.3922	2.2490	2.2658	1.0832	2.5089	3.1111	3.9768	4.2577	4.3119	2.7538	2.4974	3.7684	2.6240

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	104.870	C1	C3	H11	112.158
C1	C3	H14	110.399	C1	C4	C6	104.870
C1	C4	H12	112.158	C1	C4	H13	110.399
C2	C5	C3	117.704	C2	C5	C6	59.932
C2	C5	H15	118.110	C2	C6	C4	117.704
C2	C6	C5	59.932	C2	C6	H16	118.110
C3	C1	C4	105.254	C3	C1	H9	110.143
C3	C1	H10	112.351	C3	C5	C6	108.143
C3	C5	H15	118.366	C4	C1	H9	110.143
C4	C1	H10	112.351	C4	C6	C5	108.143
C4	C6	H16	118.366	C5	C2	C6	60.137
C5	C2	H7	116.972	C5	C2	H8	119.510
C5	C3	H11	113.175	C5	C3	H14	108.963
C5	C6	H16	120.963	C6	C2	H7	116.972
C6	C2	H8	119.510	C6	C4	H12	113.175
C6	C4	H13	108.963	C6	C5	H15	120.963
H7	C2	H8	113.701	H9	C1	H10	106.644
H11	C3	H14	107.267	H12	C4	H13	107.267

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

using model chemistry: B3LYP/TZVP

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	-0.261
2	C	-0.359
3	C	-0.278
4	C	-0.278
5	C	-0.074
6	C	-0.074
7	H	0.134
8	H	0.127
9	H	0.133
10	H	0.126
11	H	0.122
12	H	0.122
13	H	0.118
14	H	0.118
15	H	0.161
16	H	0.161

	x	y	z	Total
	0.187	0.085	0.000	0.206
CHELPG
AIM
ESP

	x	y	z
x	9.049	0.330	0.000
y	0.330	10.105	0.000
z	0.000	0.000	9.844

<r²>	142.427
(<r²>)^1/2	11.934

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

using model chemistry: B3LYP/TZVP

States and conformations

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