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	hartrees
Energy at 0K	-234.443868
Energy at 298.15K	-234.455839
HF Energy	-234.443868
Nuclear repulsion energy	245.624730

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3225	3099	15.41
2	A'	3187	3063	16.05
3	A'	3140	3018	22.20
4	A'	3114	2993	39.40
5	A'	3086	2966	49.48
6	A'	3062	2943	8.01
7	A'	3044	2926	25.93
8	A'	1510	1451	3.39
9	A'	1490	1432	6.16
10	A'	1487	1429	3.14
11	A'	1403	1348	0.20
12	A'	1332	1280	0.90
13	A'	1263	1214	0.81
14	A'	1209	1162	0.93
15	A'	1135	1090	0.12
16	A'	1069	1027	0.18
17	A'	983	944	4.29
18	A'	914	878	0.20
19	A'	887	852	3.23
20	A'	834	802	8.34
21	A'	826	794	0.27
22	A'	623	598	1.44
23	A'	396	380	0.72
24	A'	238	228	0.01
25	A"	3178	3054	15.59
26	A"	3083	2963	20.41
27	A"	3043	2924	63.27
28	A"	1486	1428	2.21
29	A"	1368	1315	2.29
30	A"	1335	1283	1.81
31	A"	1314	1263	0.60
32	A"	1219	1171	0.04
33	A"	1186	1140	0.10
34	A"	1105	1062	0.92
35	A"	1092	1050	0.69
36	A"	1050	1010	7.77
37	A"	1001	962	0.75
38	A"	985	947	0.92
39	A"	889	854	0.13
40	A"	778	747	10.72
41	A"	615	591	0.60
42	A"	301	289	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	-0.182	1.434	0.000
C2	-0.917	-1.288	0.000
C3	0.289	0.629	1.220
C4	0.289	0.629	-1.220
C5	0.289	-0.809	0.751
C6	0.289	-0.809	-0.751
H7	-1.103	-2.354	0.000
H8	-1.818	-0.685	0.000
H9	-1.271	1.515	0.000
H10	0.209	2.452	0.000
H11	-0.347	0.796	2.093
H12	-0.347	0.796	-2.093
H13	1.307	0.914	-1.498
H14	1.307	0.914	1.498
H15	0.867	-1.535	1.308
H16	0.867	-1.535	-1.308

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		2.8195	1.5361	1.5361	2.4120	2.4120	3.8986	2.6766	1.0911	1.0902	2.1945	2.1945	2.1757	2.1757	3.4101	3.4101
C2	2.8195		2.5723	2.5723	1.4990	1.4990	1.0823	1.0838	2.8252	3.9056	3.0078	3.0078	3.4696	3.4696	2.2256	2.2256
C3	1.5361	2.5723		2.4406	1.5125	2.4399	3.5104	2.7660	2.1692	2.1953	1.0924	3.3779	2.9169	1.0935	2.2418	3.3776
C4	1.5361	2.5723	2.4406		2.4399	1.5125	3.5104	2.7660	2.1692	2.1953	3.3779	1.0924	1.0935	2.9169	3.3776	2.2418
C5	2.4120	1.4990	1.5125	2.4399		1.5019	2.2108	2.2395	2.8976	3.3472	2.1862	3.3267	3.0104	2.1361	1.0825	2.2581
C6	2.4120	1.4990	2.4399	1.5125	1.5019		2.2108	2.2395	2.8976	3.3472	3.3267	2.1862	2.1361	3.0104	2.2581	1.0825
H7	3.8986	1.0823	3.5104	3.5104	2.2108	2.2108		1.8158	3.8728	4.9817	3.8565	3.8565	4.3278	4.3278	2.5019	2.5019
H8	2.6766	1.0838	2.7660	2.7660	2.2395	2.2395	1.8158		2.2669	3.7343	2.9556	2.9556	3.8162	3.8162	3.1047	3.1047
H9	1.0911	2.8252	2.1692	2.1692	2.8976	2.8976	3.8728	2.2669		1.7509	2.3983	2.3983	3.0414	3.0414	3.9476	3.9476
H10	1.0902	3.9056	2.1953	2.1953	3.3472	3.3472	4.9817	3.7343	1.7509		2.7264	2.7264	2.4118	2.4118	4.2475	4.2475
H11	2.1945	3.0078	1.0924	3.3779	2.1862	3.3267	3.8565	2.9556	2.3983	2.7264		4.1862	3.9555	1.7618	2.7429	4.2977
H12	2.1945	3.0078	3.3779	1.0924	3.3267	2.1862	3.8565	2.9556	2.3983	2.7264	4.1862		1.7618	3.9555	4.2977	2.7429
H13	2.1757	3.4696	2.9169	1.0935	3.0104	2.1361	4.3278	3.8162	3.0414	2.4118	3.9555	1.7618		2.9961	3.7500	2.4955
H14	2.1757	3.4696	1.0935	2.9169	2.1361	3.0104	4.3278	3.8162	3.0414	2.4118	1.7618	3.9555	2.9961		2.4955	3.7500
H15	3.4101	2.2256	2.2418	3.3776	1.0825	2.2581	2.5019	3.1047	3.9476	4.2475	2.7429	4.2977	3.7500	2.4955		2.6150
H16	3.4101	2.2256	3.3776	2.2418	2.2581	1.0825	2.5019	3.1047	3.9476	4.2475	4.2977	2.7429	2.4955	3.7500	2.6150

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	104.590	C1	C3	H11	112.106
C1	C3	H14	110.536	C1	C4	C6	104.590
C1	C4	H12	112.106	C1	C4	H13	110.536
C2	C5	C3	117.333	C2	C5	C6	59.936
C2	C5	H15	118.219	C2	C6	C4	117.333
C2	C6	C5	59.936	C2	C6	H16	118.219
C3	C1	C4	105.200	C3	C1	H9	110.158
C3	C1	H10	112.298	C3	C5	C6	108.080
C3	C5	H15	118.578	C4	C1	H9	110.158
C4	C1	H10	112.298	C4	C6	C5	108.080
C4	C6	H16	118.578	C5	C2	C6	60.127
C5	C2	H7	116.924	C5	C2	H8	119.376
C5	C3	H11	113.142	C5	C3	H14	109.049
C5	C6	H16	120.941	C6	C2	H7	116.924
C6	C2	H8	119.376	C6	C4	H12	113.142
C6	C4	H13	109.049	C6	C5	H15	120.941
H7	C2	H8	113.927	H9	C1	H10	106.774
H11	C3	H14	107.412	H12	C4	H13	107.412

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

using model chemistry: HSEh1PBE/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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Number	Element	Mulliken
1	C	-0.177
2	C	-0.258
3	C	-0.169
4	C	-0.169
5	C	-0.070
6	C	-0.070
7	H	0.102
8	H	0.092
9	H	0.087
10	H	0.087
11	H	0.087
12	H	0.087
13	H	0.082
14	H	0.082
15	H	0.103
16	H	0.103

	x	y	z	Total
	0.176	0.066	0.000	0.188
CHELPG
AIM
ESP

	x	y	z
x	8.895	0.317	0.000
y	0.317	10.014	0.000
z	0.000	0.000	9.695

<r²>	140.598
(<r²>)^1/2	11.857

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

using model chemistry: HSEh1PBE/cc-pVTZ

States and conformations

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