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	hartrees
Energy at 0K	-194.992805
Energy at 298.15K
HF Energy	-194.992805
Nuclear repulsion energy	178.606405

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3040	2990	0.00
2	A₁'	2989	2940	0.00
3	A₁'	1528	1503	0.00
4	A₁'	1116	1097	0.00
5	A₁'	882	868	0.00
6	A₁"	974	958	0.00
7	A₂'	3048	2998	0.00
8	A₂'	951	935	0.00
9	A₂"	3034	2984	144.70
10	A₂"	1224	1204	32.71
11	A₂"	847	833	3.79
12	E'	3053	3002	68.46
12	E'	3053	3002	68.45
13	E'	2986	2937	78.50
13	E'	2986	2937	78.50
14	E'	1476	1451	0.03
14	E'	1476	1451	0.03
15	E'	1235	1214	1.72
15	E'	1235	1214	1.72
16	E'	1094	1076	0.23
16	E'	1094	1076	0.23
17	E'	898	883	0.30
17	E'	898	883	0.30
18	E'	529	520	0.24
18	E'	529	520	0.25
19	E"	1175	1156	0.00
19	E"	1175	1156	0.00
20	E"	1117	1099	0.00
20	E"	1117	1099	0.00
21	E"	996	980	0.00
21	E"	996	980	0.00
22	E"	783	770	0.00
22	E"	783	770	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.941
C2	0.000	1.242	0.000
C3	1.076	-0.621	0.000
C4	-1.076	-0.621	0.000
C5	0.000	0.000	-0.941
H6	0.000	0.000	2.044
H7	0.000	0.000	-2.044
H8	0.913	1.863	0.000
H9	-0.913	1.863	0.000
H10	1.157	-1.722	0.000
H11	2.070	-0.141	0.000
H12	-2.070	-0.141	0.000
H13	-1.157	-1.722	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5586	1.5586	1.5586	1.8828	1.1029	2.9857	2.2787	2.2787	2.2787	2.2787	2.2787	2.2787
C2	1.5586		2.1514	2.1514	1.5586	2.3921	2.3921	1.1044	1.1044	3.1825	2.4899	2.4899	3.1825
C3	1.5586	2.1514		2.1514	1.5586	2.3921	2.3921	2.4899	3.1825	1.1044	1.1044	3.1825	2.4899
C4	1.5586	2.1514	2.1514		1.5586	2.3921	2.3921	3.1825	2.4899	2.4899	3.1825	1.1044	1.1044
C5	1.8828	1.5586	1.5586	1.5586		2.9857	1.1029	2.2787	2.2787	2.2787	2.2787	2.2787	2.2787
H6	1.1029	2.3921	2.3921	2.3921	2.9857		4.0886	2.9130	2.9130	2.9130	2.9130	2.9130	2.9130
H7	2.9857	2.3921	2.3921	2.3921	1.1029	4.0886		2.9130	2.9130	2.9130	2.9130	2.9130	2.9130
H8	2.2787	1.1044	2.4899	3.1825	2.2787	2.9130	2.9130		1.8262	3.5943	2.3146	3.5943	4.1407
H9	2.2787	1.1044	3.1825	2.4899	2.2787	2.9130	2.9130	1.8262		4.1407	3.5943	2.3146	3.5943
H10	2.2787	3.1825	1.1044	2.4899	2.2787	2.9130	2.9130	3.5943	4.1407		1.8262	3.5943	2.3146
H11	2.2787	2.4899	1.1044	3.1825	2.2787	2.9130	2.9130	2.3146	3.5943	1.8262		4.1407	3.5943
H12	2.2787	2.4899	3.1825	1.1044	2.2787	2.9130	2.9130	3.5943	2.3146	3.5943	4.1407		1.8262
H13	2.2787	3.1825	2.4899	1.1044	2.2787	2.9130	2.9130	4.1407	3.5943	2.3146	3.5943	1.8262

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	74.318	C1	C2	H8	116.639
C1	C2	H9	116.639	C1	C3	C5	74.318
C1	C3	H10	116.639	C1	C3	H11	116.639
C1	C4	C5	74.318	C1	C4	H12	116.639
C1	C4	H13	116.639	C2	C1	C3	87.290
C2	C1	C4	87.290	C2	C1	H6	127.159
C2	C5	C3	87.290	C2	C5	C4	87.290
C2	C5	H7	127.159	C3	C1	C4	87.290
C3	C1	H6	127.159	C3	C5	C4	87.290
C3	C5	H7	127.159	C4	C1	H6	127.159
C4	C5	H7	127.159	C5	C2	H8	116.639
C5	C2	H9	116.639	C5	C3	H10	116.639
C5	C3	H11	116.639	C5	C4	H12	116.639
C5	C4	H13	116.639	H8	C2	H9	111.530
H10	C3	H11	111.530	H12	C4	H13	111.530

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

using model chemistry: PBEPBEultrafine/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	-0.096
2	C	-0.297
3	C	-0.297
4	C	-0.297
5	C	-0.096
6	H	0.119
7	H	0.119
8	H	0.141
9	H	0.141
10	H	0.141
11	H	0.141
12	H	0.141
13	H	0.141

<r²>	92.330
(<r²>)^1/2	9.609

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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