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	hartrees
Energy at 0K	-234.385754
Energy at 298.15K	-234.397693
HF Energy	-234.385754
Nuclear repulsion energy	244.782605

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3240	3094	16.28
2	A'	3201	3056	18.02
3	A'	3152	3010	25.42
4	A'	3133	2991	39.82
5	A'	3105	2965	48.57
6	A'	3077	2938	15.52
7	A'	3058	2920	27.18
8	A'	1518	1449	4.13
9	A'	1499	1431	5.91
10	A'	1491	1424	3.60
11	A'	1406	1343	0.35
12	A'	1338	1277	0.90
13	A'	1263	1206	0.88
14	A'	1211	1156	1.11
15	A'	1135	1084	0.15
16	A'	1070	1022	0.21
17	A'	985	940	4.94
18	A'	914	873	0.19
19	A'	887	847	3.81
20	A'	836	798	9.75
21	A'	827	790	0.52
22	A'	623	595	1.35
23	A'	396	378	0.72
24	A'	240	229	0.02
25	A"	3192	3047	16.82
26	A"	3103	2963	19.82
27	A"	3056	2918	71.09
28	A"	1491	1423	1.94
29	A"	1371	1309	2.52
30	A"	1341	1280	1.85
31	A"	1312	1253	0.86
32	A"	1221	1166	0.05
33	A"	1186	1132	0.17
34	A"	1103	1053	0.89
35	A"	1093	1044	0.84
36	A"	1052	1004	9.61
37	A"	1004	959	1.06
38	A"	988	943	1.43
39	A"	891	851	0.18
40	A"	778	743	12.62
41	A"	612	584	0.81
42	A"	298	285	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	-0.180	1.441	0.000
C2	-0.920	-1.294	0.000
C3	0.289	0.631	1.224
C4	0.289	0.631	-1.224
C5	0.289	-0.811	0.753
C6	0.289	-0.811	-0.753
H7	-1.106	-2.364	0.000
H8	-1.826	-0.691	0.000
H9	-1.272	1.527	0.000
H10	0.215	2.461	0.000
H11	-0.350	0.798	2.100
H12	-0.350	0.798	-2.100
H13	1.311	0.916	-1.505
H14	1.311	0.916	1.505
H15	0.871	-1.540	1.312
H16	0.871	-1.540	-1.312

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		2.8330	1.5410	1.5410	2.4208	2.4208	3.9162	2.6930	1.0952	1.0942	2.2022	2.2022	2.1823	2.1823	3.4221	3.4221
C2	2.8330		2.5821	2.5821	1.5039	1.5039	1.0865	1.0882	2.8423	3.9229	3.0184	3.0184	3.4818	3.4818	2.2338	2.2338
C3	1.5410	2.5821		2.4489	1.5178	2.4481	3.5241	2.7783	2.1764	2.2029	1.0963	3.3890	2.9279	1.0972	2.2495	3.3893
C4	1.5410	2.5821	2.4489		2.4481	1.5178	3.5241	2.7783	2.1764	2.2029	3.3890	1.0963	1.0972	2.9279	3.3893	2.2495
C5	2.4208	1.5039	1.5178	2.4481		1.5066	2.2191	2.2481	2.9103	3.3589	2.1937	3.3375	3.0208	2.1429	1.0870	2.2662
C6	2.4208	1.5039	2.4481	1.5178	1.5066		2.2191	2.2481	2.9103	3.3589	3.3375	2.1937	2.1429	3.0208	2.2662	1.0870
H7	3.9162	1.0865	3.5241	3.5241	2.2191	2.2191		1.8219	3.8945	5.0031	3.8708	3.8708	4.3432	4.3432	2.5119	2.5119
H8	2.6930	1.0882	2.7783	2.7783	2.2481	2.2481	1.8219		2.2855	3.7552	2.9671	2.9671	3.8319	3.8319	3.1169	3.1169
H9	1.0952	2.8423	2.1764	2.1764	2.9103	2.9103	3.8945	2.2855		1.7566	2.4058	2.4058	3.0509	3.0509	3.9643	3.9643
H10	1.0942	3.9229	2.2029	2.2029	3.3589	3.3589	5.0031	3.7552	1.7566		2.7372	2.7372	2.4190	2.4190	4.2612	4.2612
H11	2.2022	3.0184	1.0963	3.3890	2.1937	3.3375	3.8708	2.9671	2.4058	2.7372		4.1991	3.9701	1.7683	2.7528	4.3126
H12	2.2022	3.0184	3.3890	1.0963	3.3375	2.1937	3.8708	2.9671	2.4058	2.7372	4.1991		1.7683	3.9701	4.3126	2.7528
H13	2.1823	3.4818	2.9279	1.0972	3.0208	2.1429	4.3432	3.8319	3.0509	2.4190	3.9701	1.7683		3.0090	3.7625	2.5019
H14	2.1823	3.4818	1.0972	2.9279	2.1429	3.0208	4.3432	3.8319	3.0509	2.4190	1.7683	3.9701	3.0090		2.5019	3.7625
H15	3.4221	2.2338	2.2495	3.3893	1.0870	2.2662	2.5119	3.1169	3.9643	4.2612	2.7528	4.3126	3.7625	2.5019		2.6245
H16	3.4221	2.2338	3.3893	2.2495	2.2662	1.0870	2.5119	3.1169	3.9643	4.2612	4.3126	2.7528	2.5019	3.7625	2.6245

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	104.637	C1	C3	H11	112.137
C1	C3	H14	110.498	C1	C4	C6	104.637
C1	C4	H12	112.137	C1	C4	H13	110.498
C2	C5	C3	117.413	C2	C5	C6	59.942
C2	C5	H15	118.233	C2	C6	C4	117.413
C2	C6	C5	59.942	C2	C6	H16	118.233
C3	C1	C4	105.238	C3	C1	H9	110.153
C3	C1	H10	112.317	C3	C5	C6	108.086
C3	C5	H15	118.507	C4	C1	H9	110.153
C4	C1	H10	112.317	C4	C6	C5	108.086
C4	C6	H16	118.507	C5	C2	C6	60.117
C5	C2	H7	116.969	C5	C2	H8	119.429
C5	C3	H11	113.122	C5	C3	H14	108.997
C5	C6	H16	120.946	C6	C2	H7	116.969
C6	C2	H8	119.429	C6	C4	H12	113.122
C6	C4	H13	108.997	C6	C5	H15	120.946
H7	C2	H8	113.811	H9	C1	H10	106.707
H11	C3	H14	107.438	H12	C4	H13	107.438

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

using model chemistry: HSEh1PBE/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	-0.254
2	C	-0.450
3	C	-0.472
4	C	-0.472
5	C	0.022
6	C	0.022
7	H	0.162
8	H	0.155
9	H	0.164
10	H	0.164
11	H	0.163
12	H	0.163
13	H	0.161
14	H	0.161
15	H	0.155
16	H	0.155

	x	y	z	Total
	0.190	0.091	0.000	0.211
CHELPG
AIM
ESP

	x	y	z
x	8.892	0.328	0.000
y	0.328	9.868	0.000
z	0.000	0.000	9.687

<r²>	141.510
(<r²>)^1/2	11.896

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

using model chemistry: HSEh1PBE/6-31+G**

States and conformations

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