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	hartrees
Energy at 0K	-233.001065
Energy at 298.15K	-233.013347
HF Energy	-233.001065
Nuclear repulsion energy	245.162813

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3379	3036	32.29
2	A'	3346	3006	22.04
3	A'	3303	2968	34.04
4	A'	3267	2936	74.42
5	A'	3243	2914	66.15
6	A'	3222	2895	14.04
7	A'	3203	2878	30.53
8	A'	1671	1501	1.56
9	A'	1650	1482	2.37
10	A'	1641	1474	1.08
11	A'	1535	1379	1.95
12	A'	1474	1325	0.50
13	A'	1380	1240	1.26
14	A'	1312	1179	1.41
15	A'	1240	1114	0.65
16	A'	1177	1057	0.10
17	A'	1053	946	4.76
18	A'	966	868	0.13
19	A'	936	841	2.41
20	A'	901	809	9.42
21	A'	887	797	0.54
22	A'	675	606	0.92
23	A'	420	378	0.51
24	A'	250	225	0.02
25	A"	3335	2996	25.61
26	A"	3239	2910	34.15
27	A"	3202	2877	79.17
28	A"	1643	1476	0.00
29	A"	1506	1353	0.69
30	A"	1475	1325	1.75
31	A"	1449	1302	0.09
32	A"	1339	1203	0.06
33	A"	1303	1170	0.61
34	A"	1226	1101	0.39
35	A"	1198	1077	1.85
36	A"	1149	1032	2.82
37	A"	1087	977	1.90
38	A"	1046	940	2.03
39	A"	962	865	0.20
40	A"	820	736	11.61
41	A"	660	593	0.22
42	A"	316	284	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	-0.168	1.450	0.000
C2	-0.919	-1.299	0.000
C3	0.285	0.631	1.226
C4	0.285	0.631	-1.226
C5	0.285	-0.813	0.750
C6	0.285	-0.813	-0.750
H7	-1.098	-2.360	0.000
H8	-1.821	-0.711	0.000
H9	-1.247	1.559	0.000
H10	0.246	2.452	0.000
H11	-0.353	0.797	2.089
H12	-0.353	0.797	-2.089
H13	1.296	0.908	-1.513
H14	1.296	0.908	1.513
H15	0.860	-1.534	1.305
H16	0.860	-1.534	-1.305

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		2.8497	1.5423	1.5423	2.4269	2.4269	3.9221	2.7208	1.0847	1.0843	2.1964	2.1964	2.1734	2.1734	3.4154	3.4154
C2	2.8497		2.5837	2.5837	1.4995	1.4995	1.0763	1.0770	2.8765	3.9280	3.0130	3.0130	3.4739	3.4739	2.2193	2.2193
C3	1.5423	2.5837		2.4517	1.5202	2.4475	3.5156	2.7816	2.1704	2.1961	1.0860	3.3797	2.9326	1.0871	2.2413	3.3800
C4	1.5423	2.5837	2.4517		2.4475	1.5202	3.5156	2.7816	2.1704	2.1961	3.3797	1.0860	1.0871	2.9326	3.3800	2.2413
C5	2.4269	1.4995	1.5202	2.4475		1.5007	2.2064	2.2382	2.9218	3.3509	2.1892	3.3260	3.0181	2.1373	1.0764	2.2531
C6	2.4269	1.4995	2.4475	1.5202	1.5007		2.2064	2.2382	2.9218	3.3509	3.3260	2.1892	2.1373	3.0181	2.2531	1.0764
H7	3.9221	1.0763	3.5156	3.5156	2.2064	2.2064		1.8012	3.9220	4.9966	3.8586	3.8586	4.3247	4.3247	2.4940	2.4940
H8	2.7208	1.0770	2.7816	2.7816	2.2382	2.2382	1.8012		2.3411	3.7786	2.9654	2.9654	3.8245	3.8245	3.0939	3.0939
H9	1.0847	2.8765	2.1704	2.1704	2.9218	2.9218	3.9220	2.3411		1.7398	2.3965	2.3965	3.0294	3.0294	3.9636	3.9636
H10	1.0843	3.9280	2.1961	2.1961	3.3509	3.3509	4.9966	3.7786	1.7398		2.7316	2.7316	2.4030	2.4030	4.2394	4.2394
H11	2.1964	3.0130	1.0860	3.3797	2.1892	3.3260	3.8586	2.9654	2.3965	2.7316		4.1780	3.9629	1.7500	2.7424	4.2928
H12	2.1964	3.0130	3.3797	1.0860	3.3260	2.1892	3.8586	2.9654	2.3965	2.7316	4.1780		1.7500	3.9629	4.2928	2.7424
H13	2.1734	3.4739	2.9326	1.0871	3.0181	2.1373	4.3247	3.8245	3.0294	2.4030	3.9629	1.7500		3.0258	3.7549	2.4898
H14	2.1734	3.4739	1.0871	2.9326	2.1373	3.0181	4.3247	3.8245	3.0294	2.4030	1.7500	3.9629	3.0258		2.4898	3.7549
H15	3.4154	2.2193	2.2413	3.3800	1.0764	2.2531	2.4940	3.0939	3.9636	4.2394	2.7424	4.2928	3.7549	2.4898		2.6108
H16	3.4154	2.2193	3.3800	2.2413	2.2531	1.0764	2.4940	3.0939	3.9636	4.2394	4.2928	2.7424	2.4898	3.7549	2.6108

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	104.831	C1	C3	H11	112.204
C1	C3	H14	110.301	C1	C4	C6	104.831
C1	C4	H12	112.204	C1	C4	H13	110.301
C2	C5	C3	117.650	C2	C5	C6	59.974
C2	C5	H15	118.052	C2	C6	C4	117.650
C2	C6	C5	59.974	C2	C6	H16	118.052
C3	C1	C4	105.275	C3	C1	H9	110.197
C3	C1	H10	112.282	C3	C5	C6	108.227
C3	C5	H15	118.347	C4	C1	H9	110.197
C4	C1	H10	112.282	C4	C6	C5	108.227
C4	C6	H16	118.347	C5	C2	C6	60.051
C5	C2	H7	116.914	C5	C2	H8	119.716
C5	C3	H11	113.227	C5	C3	H14	108.986
C5	C6	H16	121.043	C6	C2	H7	116.914
C6	C2	H8	119.716	C6	C4	H12	113.227
C6	C4	H13	108.986	C6	C5	H15	121.043
H7	C2	H8	113.551	H9	C1	H10	106.656
H11	C3	H14	107.277	H12	C4	H13	107.277

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

using model chemistry: HF/6-31G*

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	-0.362
2	C	-0.372
3	C	-0.287
4	C	-0.287
5	C	-0.197
6	C	-0.197
7	H	0.180
8	H	0.176
9	H	0.165
10	H	0.169
11	H	0.163
12	H	0.163
13	H	0.160
14	H	0.160
15	H	0.182
16	H	0.182

	x	y	z	Total
	0.171	0.052	0.000	0.179
CHELPG
AIM
ESP

	x	y	z
x	7.782	0.304	0.000
y	0.304	8.528	0.000
z	0.000	0.000	8.211

<r²>	141.410
(<r²>)^1/2	11.892

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

using model chemistry: HF/6-31G*

States and conformations

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