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	hartrees
Energy at 0K	-233.084269
Energy at 298.15K	-233.096557
HF Energy	-233.084269
Nuclear repulsion energy	245.644119

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3339	3026	30.97
2	A'	3306	2997	19.93
3	A'	3262	2957	33.05
4	A'	3222	2921	73.59
5	A'	3198	2899	71.50
6	A'	3177	2880	8.44
7	A'	3159	2863	34.61
8	A'	1644	1490	2.52
9	A'	1623	1471	3.74
10	A'	1616	1464	1.37
11	A'	1515	1373	1.02
12	A'	1453	1317	0.74
13	A'	1365	1237	0.95
14	A'	1297	1175	1.01
15	A'	1228	1113	0.42
16	A'	1163	1054	0.16
17	A'	1040	943	4.67
18	A'	956	867	0.14
19	A'	928	842	2.30
20	A'	891	808	10.19
21	A'	879	797	2.04
22	A'	670	608	1.14
23	A'	418	379	0.52
24	A'	253	230	0.02
25	A"	3295	2987	24.50
26	A"	3191	2892	39.75
27	A"	3158	2862	76.56
28	A"	1616	1465	0.76
29	A"	1487	1348	1.53
30	A"	1455	1319	1.86
31	A"	1434	1300	0.13
32	A"	1323	1199	0.05
33	A"	1289	1169	0.18
34	A"	1213	1100	0.48
35	A"	1181	1070	2.33
36	A"	1137	1030	3.37
37	A"	1072	972	1.48
38	A"	1034	937	2.04
39	A"	953	863	0.16
40	A"	808	732	12.28
41	A"	658	596	0.13
42	A"	316	287	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	-0.167	1.452	0.000
C2	-0.916	-1.306	0.000
C3	0.283	0.632	1.220
C4	0.283	0.632	-1.220
C5	0.283	-0.812	0.750
C6	0.283	-0.812	-0.750
H7	-1.086	-2.365	0.000
H8	-1.817	-0.725	0.000
H9	-1.243	1.557	0.000
H10	0.240	2.455	0.000
H11	-0.345	0.804	2.087
H12	-0.345	0.804	-2.087
H13	1.295	0.908	-1.498
H14	1.295	0.908	1.498
H15	0.854	-1.531	1.305
H16	0.854	-1.531	-1.305

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		2.8582	1.5374	1.5374	2.4269	2.4269	3.9265	2.7324	1.0814	1.0819	2.1921	2.1921	2.1622	2.1622	3.4121	3.4121
C2	2.8582		2.5846	2.5846	1.4982	1.4982	1.0727	1.0726	2.8815	3.9344	3.0219	3.0219	3.4687	3.4687	2.2104	2.2104
C3	1.5374	2.5846		2.4396	1.5177	2.4422	3.5134	2.7823	2.1617	2.1940	1.0839	3.3698	2.9129	1.0849	2.2381	3.3727
C4	1.5374	2.5846	2.4396		2.4422	1.5177	3.5134	2.7823	2.1617	2.1940	3.3698	1.0839	1.0849	2.9129	3.3727	2.2381
C5	2.4269	1.4982	1.5177	2.4422		1.5005	2.2026	2.2322	2.9157	3.3518	2.1885	3.3244	3.0056	2.1305	1.0727	2.2508
C6	2.4269	1.4982	2.4422	1.5177	1.5005		2.2026	2.2322	2.9157	3.3518	3.3244	2.1885	2.1305	3.0056	2.2508	1.0727
H7	3.9265	1.0727	3.5134	3.5134	2.2026	2.2026		1.7956	3.9251	4.9990	3.8661	3.8661	4.3157	4.3157	2.4828	2.4828
H8	2.7324	1.0726	2.7823	2.7823	2.2322	2.2322	1.7956		2.3532	3.7874	2.9768	2.9768	3.8205	3.8205	3.0805	3.0805
H9	1.0814	2.8815	2.1617	2.1617	2.9157	2.9157	3.9251	2.3532		1.7335	2.3932	2.3932	3.0173	3.0173	3.9539	3.9539
H10	1.0819	3.9344	2.1940	2.1940	3.3518	3.3518	4.9990	3.7874	1.7335		2.7241	2.7241	2.3976	2.3976	4.2384	4.2384
H11	2.1921	3.0219	1.0839	3.3698	2.1885	3.3244	3.8661	2.9768	2.3932	2.7241		4.1731	3.9427	1.7449	2.7384	4.2882
H12	2.1921	3.0219	3.3698	1.0839	3.3244	2.1885	3.8661	2.9768	2.3932	2.7241	4.1731		1.7449	3.9427	4.2882	2.7384
H13	2.1622	3.4687	2.9129	1.0849	3.0056	2.1305	4.3157	3.8205	3.0173	2.3976	3.9427	1.7449		2.9954	3.7410	2.4857
H14	2.1622	3.4687	1.0849	2.9129	2.1305	3.0056	4.3157	3.8205	3.0173	2.3976	1.7449	3.9427	2.9954		2.4857	3.7410
H15	3.4121	2.2104	2.2381	3.3727	1.0727	2.2508	2.4828	3.0805	3.9539	4.2384	2.7384	4.2882	3.7410	2.4857		2.6094
H16	3.4121	2.2104	3.3727	2.2381	2.2508	1.0727	2.4828	3.0805	3.9539	4.2384	4.2882	2.7384	2.4857	3.7410	2.6094

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	105.192	C1	C3	H11	112.347
C1	C3	H14	109.882	C1	C4	C6	105.192
C1	C4	H12	112.347	C1	C4	H13	109.882
C2	C5	C3	117.952	C2	C5	C6	59.950
C2	C5	H15	117.625	C2	C6	C4	117.952
C2	C6	C5	59.950	C2	C6	H16	117.625
C3	C1	C4	105.017	C3	C1	H9	110.050
C3	C1	H10	112.625	C3	C5	C6	108.023
C3	C5	H15	118.524	C4	C1	H9	110.050
C4	C1	H10	112.625	C4	C6	C5	108.023
C4	C6	H16	118.524	C5	C2	C6	60.100
C5	C2	H7	116.935	C5	C2	H8	119.601
C5	C3	H11	113.489	C5	C3	H14	108.751
C5	C6	H16	121.123	C6	C2	H7	116.935
C6	C2	H8	119.601	C6	C4	H12	113.489
C6	C4	H13	108.751	C6	C5	H15	121.123
H7	C2	H8	113.648	H9	C1	H10	106.514
H11	C3	H14	107.136	H12	C4	H13	107.136

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

using model chemistry: HF/Def2TZVPP

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	-0.063
2	C	-0.165
3	C	-0.101
4	C	-0.101
5	C	-0.009
6	C	-0.009
7	H	0.053
8	H	0.043
9	H	0.041
10	H	0.047
11	H	0.042
12	H	0.042
13	H	0.046
14	H	0.046
15	H	0.044
16	H	0.044

	x	y	z	Total
	0.178	0.069	0.000	0.191
CHELPG
AIM
ESP

	x	y	z
x	8.604	0.331	0.000
y	0.331	9.523	0.000
z	0.000	0.000	9.339

<r²>	141.066
(<r²>)^1/2	11.877

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

using model chemistry: HF/Def2TZVPP

States and conformations

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