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	hartrees
Energy at 0K	-195.138009
Energy at 298.15K
HF Energy	-195.138009
Nuclear repulsion energy	177.644754

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3021	2996	0.00
2	A₁'	2976	2951	0.00
3	A₁'	1539	1527	0.00
4	A₁'	1093	1084	0.00
5	A₁'	882	875	0.00
6	A₁"	973	965	0.00
7	A₂'	3026	3001	0.00
8	A₂'	956	948	0.00
9	A₂"	3014	2990	160.62
10	A₂"	1222	1212	22.69
11	A₂"	820	813	2.15
12	E'	3031	3007	81.04
12	E'	3031	3007	81.04
13	E'	2970	2946	83.20
13	E'	2970	2946	83.20
14	E'	1490	1478	0.15
14	E'	1490	1478	0.15
15	E'	1228	1218	0.56
15	E'	1228	1218	0.56
16	E'	1097	1088	0.38
16	E'	1097	1088	0.38
17	E'	872	865	0.14
17	E'	872	865	0.14
18	E'	532	528	0.22
18	E'	532	528	0.22
19	E"	1177	1167	0.00
19	E"	1177	1167	0.00
20	E"	1116	1107	0.00
20	E"	1116	1107	0.00
21	E"	997	989	0.00
21	E"	997	989	0.00
22	E"	746	740	0.00
22	E"	746	740	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.948
C2	0.000	1.251	0.000
C3	1.083	-0.626	0.000
C4	-1.083	-0.626	0.000
C5	0.000	0.000	-0.948
H6	0.000	0.000	2.050
H7	0.000	0.000	-2.050
H8	0.911	1.874	0.000
H9	-0.911	1.874	0.000
H10	1.167	-1.726	0.000
H11	2.078	-0.148	0.000
H12	-2.078	-0.148	0.000
H13	-1.167	-1.726	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5697	1.5697	1.5697	1.8962	1.1019	2.9980	2.2889	2.2889	2.2889	2.2889	2.2889	2.2889
C2	1.5697		2.1668	2.1668	1.5697	2.4015	2.4015	1.1033	1.1033	3.1973	2.5051	2.5051	3.1973
C3	1.5697	2.1668		2.1668	1.5697	2.4015	2.4015	2.5051	3.1973	1.1033	1.1033	3.1973	2.5051
C4	1.5697	2.1668	2.1668		1.5697	2.4015	2.4015	3.1973	2.5051	2.5051	3.1973	1.1033	1.1033
C5	1.8962	1.5697	1.5697	1.5697		2.9980	1.1019	2.2889	2.2889	2.2889	2.2889	2.2889	2.2889
H6	1.1019	2.4015	2.4015	2.4015	2.9980		4.0999	2.9228	2.9228	2.9228	2.9228	2.9228	2.9228
H7	2.9980	2.4015	2.4015	2.4015	1.1019	4.0999		2.9228	2.9228	2.9228	2.9228	2.9228	2.9228
H8	2.2889	1.1033	2.5051	3.1973	2.2889	2.9228	2.9228		1.8218	3.6084	2.3344	3.6084	4.1561
H9	2.2889	1.1033	3.1973	2.5051	2.2889	2.9228	2.9228	1.8218		4.1561	3.6084	2.3344	3.6084
H10	2.2889	3.1973	1.1033	2.5051	2.2889	2.9228	2.9228	3.6084	4.1561		1.8218	3.6084	2.3344
H11	2.2889	2.5051	1.1033	3.1973	2.2889	2.9228	2.9228	2.3344	3.6084	1.8218		4.1561	3.6084
H12	2.2889	2.5051	3.1973	1.1033	2.2889	2.9228	2.9228	3.6084	2.3344	3.6084	4.1561		1.8218
H13	2.2889	3.1973	2.5051	1.1033	2.2889	2.9228	2.9228	4.1561	3.6084	2.3344	3.6084	1.8218

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	74.313	C1	C2	H8	116.728
C1	C2	H9	116.728	C1	C3	C5	74.313
C1	C3	H10	116.728	C1	C3	H11	116.728
C1	C4	C5	74.313	C1	C4	H12	116.728
C1	C4	H13	116.728	C2	C1	C3	87.294
C2	C1	C4	87.294	C2	C1	H6	127.157
C2	C5	C3	87.294	C2	C5	C4	87.294
C2	C5	H7	127.157	C3	C1	C4	87.294
C3	C1	H6	127.157	C3	C5	C4	87.294
C3	C5	H7	127.157	C4	C1	H6	127.157
C4	C5	H7	127.157	C5	C2	H8	116.728
C5	C2	H9	116.728	C5	C3	H10	116.728
C5	C3	H11	116.728	C5	C4	H12	116.728
C5	C4	H13	116.728	H8	C2	H9	111.290
H10	C3	H11	111.290	H12	C4	H13	111.290

All results from a given calculation for C₅H₈ (Bicyclo[1.1.1]pentane)

using model chemistry: BLYP/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	-0.043
2	C	-0.246
3	C	-0.246
4	C	-0.246
5	C	-0.043
6	H	0.084
7	H	0.084
8	H	0.109
9	H	0.109
10	H	0.109
11	H	0.109
12	H	0.109
13	H	0.109

<r²>	93.269
(<r²>)^1/2	9.658

All results from a given calculation for C5H8 (Bicyclo[1.1.1]pentane)

using model chemistry: BLYP/6-31G*

States and conformations

All results from a given calculation for C₅H₈ (Bicyclo[1.1.1]pentane)