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	hartrees
Energy at 0K	-195.086351
Energy at 298.15K
HF Energy	-195.086351
Nuclear repulsion energy	176.254814

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3063	3040	0.00
2	A₁'	2993	2971	0.00
3	A₁'	1541	1529	0.00
4	A₁'	1088	1080	0.00
5	A₁'	889	883	0.00
6	A₁"	978	971	0.00
7	A₂'	3052	3029	0.00
8	A₂'	958	951	0.00
9	A₂"	3052	3029	141.02
10	A₂"	1220	1210	27.18
11	A₂"	799	793	2.98
12	E'	3060	3037	77.31
12	E'	3060	3037	77.31
13	E'	2987	2965	78.00
13	E'	2987	2965	78.01
14	E'	1499	1487	0.08
14	E'	1499	1487	0.08
15	E'	1218	1209	1.03
15	E'	1218	1209	1.03
16	E'	1094	1086	0.18
16	E'	1094	1086	0.18
17	E'	857	851	0.85
17	E'	857	851	0.85
18	E'	534	530	0.21
18	E'	534	530	0.21
19	E"	1199	1190	0.00
19	E"	1199	1190	0.00
20	E"	1118	1109	0.00
20	E"	1118	1109	0.00
21	E"	1013	1005	0.00
21	E"	1013	1005	0.00
22	E"	726	721	0.00
22	E"	726	721	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.959
C2	0.000	1.264	0.000
C3	1.095	-0.632	0.000
C4	-1.095	-0.632	0.000
C5	0.000	0.000	-0.959
H6	0.000	0.000	2.057
H7	0.000	0.000	-2.057
H8	0.911	1.883	0.000
H9	-0.911	1.883	0.000
H10	1.175	-1.731	0.000
H11	2.086	-0.152	0.000
H12	-2.086	-0.152	0.000
H13	-1.175	-1.731	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5869	1.5869	1.5869	1.9188	1.0980	3.0168	2.3014	2.3014	2.3014	2.3014	2.3014	2.3014
C2	1.5869		2.1895	2.1895	1.5869	2.4147	2.4147	1.1017	1.1017	3.2171	2.5217	2.5217	3.2171
C3	1.5869	2.1895		2.1895	1.5869	2.4147	2.4147	2.5217	3.2171	1.1017	1.1017	3.2171	2.5217
C4	1.5869	2.1895	2.1895		1.5869	2.4147	2.4147	3.2171	2.5217	2.5217	3.2171	1.1017	1.1017
C5	1.9188	1.5869	1.5869	1.5869		3.0168	1.0980	2.3014	2.3014	2.3014	2.3014	2.3014	2.3014
H6	1.0980	2.4147	2.4147	2.4147	3.0168		4.1148	2.9341	2.9341	2.9341	2.9341	2.9341	2.9341
H7	3.0168	2.4147	2.4147	2.4147	1.0980	4.1148		2.9341	2.9341	2.9341	2.9341	2.9341	2.9341
H8	2.3014	1.1017	2.5217	3.2171	2.3014	2.9341	2.9341		1.8229	3.6233	2.3499	3.6233	4.1728
H9	2.3014	1.1017	3.2171	2.5217	2.3014	2.9341	2.9341	1.8229		4.1728	3.6233	2.3499	3.6233
H10	2.3014	3.2171	1.1017	2.5217	2.3014	2.9341	2.9341	3.6233	4.1728		1.8229	3.6233	2.3499
H11	2.3014	2.5217	1.1017	3.2171	2.3014	2.9341	2.9341	2.3499	3.6233	1.8229		4.1728	3.6233
H12	2.3014	2.5217	3.2171	1.1017	2.3014	2.9341	2.9341	3.6233	2.3499	3.6233	4.1728		1.8229
H13	2.3014	3.2171	2.5217	1.1017	2.3014	2.9341	2.9341	4.1728	3.6233	2.3499	3.6233	1.8229

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	74.393	C1	C2	H8	116.580
C1	C2	H9	116.580	C1	C3	C5	74.393
C1	C3	H10	116.580	C1	C3	H11	116.580
C1	C4	C5	74.393	C1	C4	H12	116.580
C1	C4	H13	116.580	C2	C1	C3	87.236
C2	C1	C4	87.236	C2	C1	H6	127.197
C2	C5	C3	87.236	C2	C5	C4	87.236
C2	C5	H7	127.197	C3	C1	C4	87.236
C3	C1	H6	127.197	C3	C5	C4	87.236
C3	C5	H7	127.197	C4	C1	H6	127.197
C4	C5	H7	127.197	C5	C2	H8	116.580
C5	C2	H9	116.580	C5	C3	H10	116.580
C5	C3	H11	116.580	C5	C4	H12	116.580
C5	C4	H13	116.580	H8	C2	H9	111.650
H10	C3	H11	111.650	H12	C4	H13	111.650

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	-0.153
2	C	-0.158
3	C	-0.158
4	C	-0.158
5	C	-0.153
6	H	0.081
7	H	0.081
8	H	0.103
9	H	0.103
10	H	0.103
11	H	0.103
12	H	0.103
13	H	0.103

<r²>	94.481
(<r²>)^1/2	9.720

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)