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	hartrees
Energy at 0K	-234.677593
Energy at 298.15K	-234.689459
HF Energy	-234.677593
Nuclear repulsion energy	244.208954

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3210	3098	21.46
2	A'	3170	3059	21.73
3	A'	3126	3017	27.54
4	A'	3097	2988	50.67
5	A'	3069	2961	57.74
6	A'	3045	2938	10.50
7	A'	3027	2921	26.63
8	A'	1522	1469	1.18
9	A'	1501	1449	2.69
10	A'	1491	1439	1.78
11	A'	1394	1346	2.42
12	A'	1321	1274	0.35
13	A'	1261	1217	0.63
14	A'	1203	1161	1.10
15	A'	1130	1090	0.09
16	A'	1063	1026	0.19
17	A'	971	937	3.21
18	A'	897	866	0.10
19	A'	875	844	2.40
20	A'	826	797	5.95
21	A'	816	787	0.20
22	A'	608	586	1.22
23	A'	384	370	0.62
24	A'	235	227	0.01
25	A"	3160	3049	21.01
26	A"	3065	2958	21.69
27	A"	3025	2919	73.24
28	A"	1499	1447	0.02
29	A"	1361	1313	0.19
30	A"	1334	1287	1.79
31	A"	1309	1263	0.17
32	A"	1209	1167	0.01
33	A"	1178	1136	0.38
34	A"	1104	1065	1.05
35	A"	1084	1046	0.22
36	A"	1048	1012	4.85
37	A"	986	952	0.46
38	A"	974	940	0.60
39	A"	880	849	0.07
40	A"	770	743	7.46
41	A"	597	576	0.55
42	A"	292	281	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	-0.191	1.440	0.000
C2	-0.921	-1.295	0.000
C3	0.292	0.634	1.228
C4	0.292	0.634	-1.228
C5	0.292	-0.814	0.757
C6	0.292	-0.814	-0.757
H7	-1.109	-2.364	0.000
H8	-1.825	-0.692	0.000
H9	-1.284	1.508	0.000
H10	0.188	2.466	0.000
H11	-0.339	0.804	2.108
H12	-0.339	0.804	-2.108
H13	1.315	0.923	-1.500
H14	1.315	0.923	1.500
H15	0.870	-1.541	1.317
H16	0.870	-1.541	-1.317

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		2.8311	1.5468	1.5468	2.4260	2.4260	3.9132	2.6860	1.0949	1.0936	2.2067	2.2067	2.1877	2.1877	3.4278	3.4278
C2	2.8311		2.5886	2.5886	1.5089	1.5089	1.0850	1.0867	2.8266	3.9213	3.0308	3.0308	3.4884	3.4884	2.2367	2.2367
C3	1.5468	2.5886		2.4566	1.5220	2.4566	3.5294	2.7834	2.1811	2.2085	1.0960	3.3995	2.9283	1.0970	2.2523	3.3974
C4	1.5468	2.5886	2.4566		2.4566	1.5220	3.5294	2.7834	2.1811	2.2085	3.3995	1.0960	1.0970	2.9283	3.3974	2.2523
C5	2.4260	1.5089	1.5220	2.4566		1.5136	2.2225	2.2515	2.9062	3.3674	2.1998	3.3495	3.0257	2.1478	1.0851	2.2722
C6	2.4260	1.5089	2.4566	1.5220	1.5136		2.2225	2.2515	2.9062	3.3674	3.3495	2.1998	2.1478	3.0257	2.2722	1.0851
H7	3.9132	1.0850	3.5294	3.5294	2.2225	2.2225		1.8187	3.8757	5.0009	3.8817	3.8817	4.3505	4.3505	2.5154	2.5154
H8	2.6860	1.0867	2.7834	2.7834	2.2515	2.2515	1.8187		2.2654	3.7447	2.9808	2.9808	3.8360	3.8360	3.1174	3.1174
H9	1.0949	2.8266	2.1811	2.1811	2.9062	2.9062	3.8757	2.2654		1.7561	2.4146	2.4146	3.0572	3.0572	3.9588	3.9588
H10	1.0936	3.9213	2.2085	2.2085	3.3674	3.3674	5.0009	3.7447	1.7561		2.7357	2.7357	2.4296	2.4296	4.2730	4.2730
H11	2.2067	3.0308	1.0960	3.3995	2.1998	3.3495	3.8817	2.9808	2.4146	2.7357		4.2154	3.9709	1.7663	2.7547	4.3231
H12	2.2067	3.0308	3.3995	1.0960	3.3495	2.1998	3.8817	2.9808	2.4146	2.7357	4.2154		1.7663	3.9709	4.3231	2.7547
H13	2.1877	3.4884	2.9283	1.0970	3.0257	2.1478	4.3505	3.8360	3.0572	2.4296	3.9709	1.7663		3.0005	3.7689	2.5107
H14	2.1877	3.4884	1.0970	2.9283	2.1478	3.0257	4.3505	3.8360	3.0572	2.4296	1.7663	3.9709	3.0005		2.5107	3.7689
H15	3.4278	2.2367	2.2523	3.3974	1.0851	2.2722	2.5154	3.1174	3.9588	4.2730	2.7547	4.3231	3.7689	2.5107		2.6333
H16	3.4278	2.2367	3.3974	2.2523	2.2722	1.0851	2.5154	3.1174	3.9588	4.2730	4.3231	2.7547	2.5107	3.7689	2.6333

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	104.463	C1	C3	H11	112.102
C1	C3	H14	110.528	C1	C4	C6	104.463
C1	C4	H12	112.102	C1	C4	H13	110.528
C2	C5	C3	117.314	C2	C5	C6	59.897
C2	C5	H15	118.224	C2	C6	C4	117.314
C2	C6	C5	59.897	C2	C6	H16	118.224
C3	C1	C4	105.138	C3	C1	H9	110.124
C3	C1	H10	112.390	C3	C5	C6	108.047
C3	C5	H15	118.556	C4	C1	H9	110.124
C4	C1	H10	112.390	C4	C6	C5	108.047
C4	C6	H16	118.556	C5	C2	C6	60.205
C5	C2	H7	116.983	C5	C2	H8	119.439
C5	C3	H11	113.334	C5	C3	H14	109.105
C5	C6	H16	121.064	C6	C2	H7	116.983
C6	C2	H8	119.439	C6	C4	H12	113.334
C6	C4	H13	109.105	C6	C5	H15	121.064
H7	C2	H8	113.749	H9	C1	H10	106.718
H11	C3	H14	107.307	H12	C4	H13	107.307

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

using model chemistry: TPSSh/6-31G(2df,p)

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: TPSSh/6-31G(2df,p)

States and conformations

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