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	hartrees
Energy at 0K	-32.986463
Energy at 298.15K
HF Energy	-32.986463
Nuclear repulsion energy	95.988616

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3074	2980	0.00
2	A₁'	3022	2929	0.00
3	A₁'	1559	1511	0.00
4	A₁'	1113	1079	0.00
5	A₁'	902	874	0.00
6	A₁"	989	959	0.00
7	A₂'	3078	2983	0.00
8	A₂'	955	926	0.00
9	A₂"	3068	2974	185.29
10	A₂"	1247	1209	33.84
11	A₂"	835	810	4.94
12	E'	3084	2990	104.05
12	E'	3084	2990	104.13
13	E'	3016	2923	109.84
13	E'	3016	2923	109.82
14	E'	1506	1460	0.01
14	E'	1506	1460	0.01
15	E'	1251	1213	0.82
15	E'	1251	1213	0.82
16	E'	1108	1074	0.30
16	E'	1108	1074	0.30
17	E'	890	863	0.66
17	E'	890	863	0.66
18	E'	537	520	0.25
18	E'	537	520	0.25
19	E"	1198	1161	0.00
19	E"	1198	1161	0.00
20	E"	1141	1106	0.00
20	E"	1141	1106	0.00
21	E"	1016	985	0.00
21	E"	1016	985	0.00
22	E"	771	748	0.00
22	E"	771	748	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.950
C2	0.000	1.250	0.000
C3	1.082	-0.625	0.000
C4	-1.082	-0.625	0.000
C5	0.000	0.000	-0.950
H6	0.000	0.000	2.047
H7	0.000	0.000	-2.047
H8	0.907	1.869	0.000
H9	-0.907	1.869	0.000
H10	1.166	-1.720	0.000
H11	2.072	-0.150	0.000
H12	-2.072	-0.150	0.000
H13	-1.166	-1.720	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5698	1.5698	1.5698	1.9006	1.0971	2.9977	2.2847	2.2847	2.2847	2.2847	2.2847	2.2847
C2	1.5698		2.1642	2.1642	1.5698	2.3986	2.3986	1.0983	1.0983	3.1900	2.5004	2.5004	3.1900
C3	1.5698	2.1642		2.1642	1.5698	2.3986	2.3986	2.5004	3.1900	1.0983	1.0983	3.1900	2.5004
C4	1.5698	2.1642	2.1642		1.5698	2.3986	2.3986	3.1900	2.5004	2.5004	3.1900	1.0983	1.0983
C5	1.9006	1.5698	1.5698	1.5698		2.9977	1.0971	2.2847	2.2847	2.2847	2.2847	2.2847	2.2847
H6	1.0971	2.3986	2.3986	2.3986	2.9977		4.0948	2.9169	2.9169	2.9169	2.9169	2.9169	2.9169
H7	2.9977	2.3986	2.3986	2.3986	1.0971	4.0948		2.9169	2.9169	2.9169	2.9169	2.9169	2.9169
H8	2.2847	1.0983	2.5004	3.1900	2.2847	2.9169	2.9169		1.8131	3.5986	2.3314	3.5986	4.1445
H9	2.2847	1.0983	3.1900	2.5004	2.2847	2.9169	2.9169	1.8131		4.1445	3.5986	2.3314	3.5986
H10	2.2847	3.1900	1.0983	2.5004	2.2847	2.9169	2.9169	3.5986	4.1445		1.8131	3.5986	2.3314
H11	2.2847	2.5004	1.0983	3.1900	2.2847	2.9169	2.9169	2.3314	3.5986	1.8131		4.1445	3.5986
H12	2.2847	2.5004	3.1900	1.0983	2.2847	2.9169	2.9169	3.5986	2.3314	3.5986	4.1445		1.8131
H13	2.2847	3.1900	2.5004	1.0983	2.2847	2.9169	2.9169	4.1445	3.5986	2.3314	3.5986	1.8131

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	74.510	C1	C2	H8	116.698
C1	C2	H9	116.698	C1	C3	C5	74.510
C1	C3	H10	116.698	C1	C3	H11	116.698
C1	C4	C5	74.510	C1	C4	H12	116.698
C1	C4	H13	116.698	C2	C1	C3	87.152
C2	C1	C4	87.152	C2	C1	H6	127.255
C2	C5	C3	87.152	C2	C5	C4	87.152
C2	C5	H7	127.255	C3	C1	C4	87.151
C3	C1	H6	127.255	C3	C5	C4	87.151
C3	C5	H7	127.255	C4	C1	H6	127.255
C4	C5	H7	127.255	C5	C2	H8	116.698
C5	C2	H9	116.698	C5	C3	H10	116.698
C5	C3	H11	116.698	C5	C4	H12	116.698
C5	C4	H13	116.698	H8	C2	H9	111.269
H10	C3	H11	111.269	H12	C4	H13	111.269

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	0.343
2	C	-0.670
3	C	-0.670
4	C	-0.670
5	C	0.343
6	H	0.203
7	H	0.203
8	H	0.153
9	H	0.153
10	H	0.153
11	H	0.153
12	H	0.153
13	H	0.153

<r²>	80.299
(<r²>)^1/2	8.961

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)