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	hartrees
Energy at 0K	-32.926800
Energy at 298.15K
HF Energy	-32.926800
Nuclear repulsion energy	95.301517

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3094	3015	0.00
2	A₁'	3013	2937	0.00
3	A₁'	1552	1512	0.00
4	A₁'	1119	1090	0.00
5	A₁'	908	885	0.00
6	A₁"	993	968	0.00
7	A₂'	3081	3003	0.00
8	A₂'	960	935	0.00
9	A₂"	3083	3004	167.57
10	A₂"	1246	1215	34.50
11	A₂"	822	801	6.05
12	E'	3092	3013	101.92
12	E'	3092	3013	101.85
13	E'	3006	2929	108.38
13	E'	3006	2929	108.35
14	E'	1509	1471	0.77
14	E'	1509	1471	0.77
15	E'	1235	1204	1.40
15	E'	1235	1204	1.40
16	E'	1103	1075	0.10
16	E'	1103	1075	0.10
17	E'	880	858	2.29
17	E'	880	858	2.29
18	E'	539	526	0.31
18	E'	539	526	0.31
19	E"	1214	1184	0.00
19	E"	1214	1184	0.00
20	E"	1145	1116	0.00
20	E"	1145	1116	0.00
21	E"	1023	997	0.00
21	E"	1023	997	0.00
22	E"	762	743	0.00
22	E"	762	743	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.963
C2	0.000	1.261	0.000
C3	1.092	-0.631	0.000
C4	-1.092	-0.631	0.000
C5	0.000	0.000	-0.963
H6	0.000	0.000	2.057
H7	0.000	0.000	-2.057
H8	0.906	1.879	0.000
H9	-0.906	1.879	0.000
H10	1.174	-1.725	0.000
H11	2.081	-0.155	0.000
H12	-2.081	-0.155	0.000
H13	-1.174	-1.725	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5873	1.5873	1.5873	1.9270	1.0934	3.0203	2.2982	2.2982	2.2982	2.2982	2.2982	2.2982
C2	1.5873		2.1850	2.1850	1.5873	2.4129	2.4129	1.0969	1.0969	3.2087	2.5170	2.5170	3.2087
C3	1.5873	2.1850		2.1850	1.5873	2.4129	2.4129	2.5170	3.2087	1.0969	1.0969	3.2087	2.5170
C4	1.5873	2.1850	2.1850		1.5873	2.4129	2.4129	3.2087	2.5170	2.5170	3.2087	1.0969	1.0969
C5	1.9270	1.5873	1.5873	1.5873		3.0203	1.0934	2.2982	2.2982	2.2982	2.2982	2.2982	2.2982
H6	1.0934	2.4129	2.4129	2.4129	3.0203		4.1137	2.9299	2.9299	2.9299	2.9299	2.9299	2.9299
H7	3.0203	2.4129	2.4129	2.4129	1.0934	4.1137		2.9299	2.9299	2.9299	2.9299	2.9299	2.9299
H8	2.2982	1.0969	2.5170	3.2087	2.2982	2.9299	2.9299		1.8127	3.6140	2.3488	3.6140	4.1615
H9	2.2982	1.0969	3.2087	2.5170	2.2982	2.9299	2.9299	1.8127		4.1615	3.6140	2.3488	3.6140
H10	2.2982	3.2087	1.0969	2.5170	2.2982	2.9299	2.9299	3.6140	4.1615		1.8127	3.6140	2.3489
H11	2.2982	2.5170	1.0969	3.2087	2.2982	2.9299	2.9299	2.3488	3.6140	1.8127		4.1615	3.6140
H12	2.2982	2.5170	3.2087	1.0969	2.2982	2.9299	2.9299	3.6140	2.3488	3.6140	4.1615		1.8127
H13	2.2982	3.2087	2.5170	1.0969	2.2982	2.9299	2.9299	4.1615	3.6140	2.3489	3.6140	1.8127

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	74.743	C1	C2	H8	116.594
C1	C2	H9	116.594	C1	C3	C5	74.743
C1	C3	H10	116.594	C1	C3	H11	116.594
C1	C4	C5	74.743	C1	C4	H12	116.594
C1	C4	H13	116.594	C2	C1	C3	86.983
C2	C1	C4	86.983	C2	C1	H6	127.371
C2	C5	C3	86.983	C2	C5	C4	86.983
C2	C5	H7	127.371	C3	C1	C4	86.983
C3	C1	H6	127.371	C3	C5	C4	86.983
C3	C5	H7	127.371	C4	C1	H6	127.371
C4	C5	H7	127.371	C5	C2	H8	116.594
C5	C2	H9	116.594	C5	C3	H10	116.594
C5	C3	H11	116.594	C5	C4	H12	116.594
C5	C4	H13	116.594	H8	C2	H9	111.432
H10	C3	H11	111.432	H12	C4	H13	111.432

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

using model chemistry: B3LYP/CEP-121G

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	0.051
2	C	-0.395
3	C	-0.395
4	C	-0.395
5	C	0.051
6	H	0.155
7	H	0.155
8	H	0.129
9	H	0.129
10	H	0.129
11	H	0.129
12	H	0.129
13	H	0.129

<r²>	81.276
(<r²>)^1/2	9.015

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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