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	hartrees
Energy at 0K	-234.493801
Energy at 298.15K	-234.505564
HF Energy	-234.493801
Nuclear repulsion energy	243.244641

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3162	3108	25.60
2	A'	3121	3067	26.83
3	A'	3078	3025	37.66
4	A'	3055	3003	52.77
5	A'	3026	2974	65.75
6	A'	3003	2951	18.01
7	A'	2982	2931	33.36
8	A'	1489	1463	2.46
9	A'	1467	1442	4.18
10	A'	1463	1438	2.29
11	A'	1367	1343	2.03
12	A'	1293	1271	0.47
13	A'	1234	1213	0.57
14	A'	1180	1160	0.98
15	A'	1110	1091	0.06
16	A'	1042	1024	0.22
17	A'	951	935	4.35
18	A'	876	861	0.19
19	A'	857	842	2.70
20	A'	813	799	9.57
21	A'	803	789	0.15
22	A'	614	603	1.15
23	A'	386	379	0.64
24	A'	223	219	0.02
25	A"	3112	3058	25.04
26	A"	3024	2972	25.74
27	A"	2980	2929	91.68
28	A"	1465	1440	0.76
29	A"	1333	1311	0.81
30	A"	1305	1283	2.06
31	A"	1284	1262	0.53
32	A"	1185	1165	0.03
33	A"	1156	1136	0.23
34	A"	1071	1052	1.71
35	A"	1060	1042	0.02
36	A"	1019	1001	8.97
37	A"	974	957	0.85
38	A"	953	937	1.07
39	A"	869	854	0.08
40	A"	749	736	10.84
41	A"	598	588	0.79
42	A"	289	284	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	-0.177	1.455	0.000
C2	-0.925	-1.309	0.000
C3	0.289	0.636	1.232
C4	0.289	0.636	-1.232
C5	0.289	-0.816	0.759
C6	0.289	-0.816	-0.759
H7	-1.107	-2.383	0.000
H8	-1.834	-0.705	0.000
H9	-1.272	1.545	0.000
H10	0.224	2.477	0.000
H11	-0.353	0.806	2.110
H12	-0.353	0.806	-2.110
H13	1.315	0.918	-1.514
H14	1.315	0.918	1.514
H15	0.876	-1.546	1.318
H16	0.876	-1.546	-1.318

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		2.8630	1.5513	1.5513	2.4398	2.4398	3.9492	2.7223	1.0988	1.0980	2.2142	2.2142	2.1923	2.1923	3.4424	3.4424
C2	2.8630		2.6020	2.6020	1.5136	1.5136	1.0898	1.0911	2.8747	3.9562	3.0416	3.0416	3.5025	3.5025	2.2438	2.2438
C3	1.5513	2.6020		2.4642	1.5271	2.4644	3.5466	2.7965	2.1867	2.2167	1.1005	3.4072	2.9449	1.1014	2.2607	3.4066
C4	1.5513	2.6020	2.4642		2.4644	1.5271	3.5466	2.7965	2.1867	2.2167	3.4072	1.1005	1.1014	2.9449	3.4066	2.2607
C5	2.4398	1.5136	1.5271	2.4644		1.5183	2.2314	2.2569	2.9308	3.3806	2.2066	3.3579	3.0378	2.1522	1.0903	2.2782
C6	2.4398	1.5136	2.4644	1.5271	1.5183		2.2314	2.2569	2.9308	3.3806	3.3579	2.2066	2.1522	3.0378	2.2782	1.0903
H7	3.9492	1.0898	3.5466	3.5466	2.2314	2.2314		1.8285	3.9316	5.0392	3.8977	3.8977	4.3655	4.3655	2.5238	2.5238
H8	2.7223	1.0911	2.7965	2.7965	2.2569	2.2569	1.8285		2.3192	3.7897	2.9881	2.9881	3.8527	3.8527	3.1281	3.1281
H9	1.0988	2.8747	2.1867	2.1867	2.9308	2.9308	3.9316	2.3192		1.7627	2.4170	2.4170	3.0625	3.0625	3.9880	3.9880
H10	1.0980	3.9562	2.2167	2.2167	3.3806	3.3806	5.0392	3.7897	1.7627		2.7524	2.7524	2.4315	2.4315	4.2832	4.2832
H11	2.2142	3.0416	1.1005	3.4072	2.2066	3.3579	3.8977	2.9881	2.4170	2.7524		4.2195	3.9905	1.7750	2.7694	4.3348
H12	2.2142	3.0416	3.4072	1.1005	3.3579	2.2066	3.8977	2.9881	2.4170	2.7524	4.2195		1.7750	3.9905	4.3348	2.7694
H13	2.1923	3.5025	2.9449	1.1014	3.0378	2.1522	4.3655	3.8527	3.0625	2.4315	3.9905	1.7750		3.0271	3.7791	2.5106
H14	2.1923	3.5025	1.1014	2.9449	2.1522	3.0378	4.3655	3.8527	3.0625	2.4315	1.7750	3.9905	3.0271		2.5106	3.7791
H15	3.4424	2.2438	2.2607	3.4066	1.0903	2.2782	2.5238	3.1281	3.9880	4.2832	2.7694	4.3348	3.7791	2.5106		2.6356
H16	3.4424	2.2438	3.4066	2.2607	2.2782	1.0903	2.5238	3.1281	3.9880	4.2832	4.3348	2.7694	2.5106	3.7791	2.6356

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	105.065	C1	C3	H11	112.240
C1	C3	H14	110.043	C1	C4	C6	105.065
C1	C4	H12	112.240	C1	C4	H13	110.043
C2	C5	C3	117.848	C2	C5	C6	59.885
C2	C5	H15	117.880	C2	C6	C4	117.848
C2	C6	C5	59.885	C2	C6	H16	117.880
C3	C1	C4	105.034	C3	C1	H9	109.965
C3	C1	H10	112.671	C3	C5	C6	107.976
C3	C5	H15	118.545	C4	C1	H9	109.965
C4	C1	H10	112.671	C4	C6	C5	107.976
C4	C6	H16	118.545	C5	C2	C6	60.230
C5	C2	H7	117.058	C5	C2	H8	119.352
C5	C3	H11	113.356	C5	C3	H14	108.808
C5	C6	H16	120.942	C6	C2	H7	117.058
C6	C2	H8	119.352	C6	C4	H12	113.356
C6	C4	H13	108.808	C6	C5	H15	120.942
H7	C2	H8	113.755	H9	C1	H10	106.567
H11	C3	H14	107.294	H12	C4	H13	107.294

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

using model chemistry: B97D3/6-31+G**

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	-0.219
2	C	-0.439
3	C	-0.442
4	C	-0.442
5	C	0.049
6	C	0.049
7	H	0.147
8	H	0.143
9	H	0.149
10	H	0.148
11	H	0.147
12	H	0.147
13	H	0.145
14	H	0.145
15	H	0.137
16	H	0.137

	x	y	z	Total
	0.193	0.086	0.000	0.211
CHELPG
AIM
ESP

	x	y	z
x	9.223	0.344	0.000
y	0.344	10.327	0.000
z	0.000	0.000	10.131

<r²>	143.300
(<r²>)^1/2	11.971

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

using model chemistry: B97D3/6-31+G**

States and conformations

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