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	hartrees
Energy at 0K	-195.075658
Energy at 298.15K
HF Energy	-195.075658
Nuclear repulsion energy	177.219663

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3102	3102	0.00
2	A₁'	3021	3021	0.00
3	A₁'	1556	1556	0.00
4	A₁'	1101	1101	0.00
5	A₁'	900	900	0.00
6	A₁"	990	990	0.00
7	A₂'	3087	3087	0.00
8	A₂'	967	967	0.00
9	A₂"	3091	3091	152.93
10	A₂"	1233	1233	34.05
11	A₂"	818	818	3.79
12	E'	3096	3096	80.93
12	E'	3096	3096	80.93
13	E'	3016	3016	88.98
13	E'	3016	3016	88.96
14	E'	1510	1510	0.17
14	E'	1510	1510	0.17
15	E'	1233	1233	1.70
15	E'	1233	1233	1.70
16	E'	1107	1107	0.12
16	E'	1107	1107	0.12
17	E'	877	877	1.07
17	E'	877	877	1.07
18	E'	544	544	0.20
18	E'	544	544	0.20
19	E"	1213	1213	0.00
19	E"	1213	1213	0.00
20	E"	1130	1130	0.00
20	E"	1130	1130	0.00
21	E"	1024	1024	0.00
21	E"	1024	1024	0.00
22	E"	749	749	0.00
22	E"	749	749	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.953
C2	0.000	1.257	0.000
C3	1.088	-0.628	0.000
C4	-1.088	-0.628	0.000
C5	0.000	0.000	-0.953
H6	0.000	0.000	2.047
H7	0.000	0.000	-2.047
H8	0.909	1.872	0.000
H9	-0.909	1.872	0.000
H10	1.167	-1.724	0.000
H11	2.076	-0.148	0.000
H12	-2.076	-0.148	0.000
H13	-1.167	-1.724	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5775	1.5775	1.5775	1.9069	1.0938	3.0007	2.2893	2.2893	2.2893	2.2893	2.2893	2.2893
C2	1.5775		2.1767	2.1767	1.5775	2.4022	2.4022	1.0981	1.0981	3.2006	2.5069	2.5069	3.2006
C3	1.5775	2.1767		2.1767	1.5775	2.4022	2.4022	2.5069	3.2006	1.0981	1.0981	3.2006	2.5069
C4	1.5775	2.1767	2.1767		1.5775	2.4022	2.4022	3.2006	2.5069	2.5069	3.2006	1.0981	1.0981
C5	1.9069	1.5775	1.5775	1.5775		3.0007	1.0938	2.2893	2.2893	2.2893	2.2893	2.2893	2.2893
H6	1.0938	2.4022	2.4022	2.4022	3.0007		4.0945	2.9195	2.9195	2.9195	2.9195	2.9195	2.9195
H7	3.0007	2.4022	2.4022	2.4022	1.0938	4.0945		2.9195	2.9195	2.9195	2.9195	2.9195	2.9195
H8	2.2893	1.0981	2.5069	3.2006	2.2893	2.9195	2.9195		1.8189	3.6050	2.3332	3.6050	4.1521
H9	2.2893	1.0981	3.2006	2.5069	2.2893	2.9195	2.9195	1.8189		4.1521	3.6050	2.3332	3.6050
H10	2.2893	3.2006	1.0981	2.5069	2.2893	2.9195	2.9195	3.6050	4.1521		1.8189	3.6050	2.3332
H11	2.2893	2.5069	1.0981	3.2006	2.2893	2.9195	2.9195	2.3332	3.6050	1.8189		4.1521	3.6050
H12	2.2893	2.5069	3.2006	1.0981	2.2893	2.9195	2.9195	3.6050	2.3332	3.6050	4.1521		1.8189
H13	2.2893	3.2006	2.5069	1.0981	2.2893	2.9195	2.9195	4.1521	3.6050	2.3332	3.6050	1.8189

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	74.374	C1	C2	H8	116.517
C1	C2	H9	116.517	C1	C3	C5	74.374
C1	C3	H10	116.517	C1	C3	H11	116.517
C1	C4	C5	74.374	C1	C4	H12	116.517
C1	C4	H13	116.517	C2	C1	C3	87.250
C2	C1	C4	87.250	C2	C1	H6	127.187
C2	C5	C3	87.250	C2	C5	C4	87.250
C2	C5	H7	127.187	C3	C1	C4	87.250
C3	C1	H6	127.187	C3	C5	C4	87.250
C3	C5	H7	127.187	C4	C1	H6	127.187
C4	C5	H7	127.187	C5	C2	H8	116.517
C5	C2	H9	116.517	C5	C3	H10	116.517
C5	C3	H11	116.517	C5	C4	H12	116.517
C5	C4	H13	116.517	H8	C2	H9	111.830
H10	C3	H11	111.830	H12	C4	H13	111.830

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

using model chemistry: B97D3/6-31G

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	-0.215
2	C	-0.188
3	C	-0.188
4	C	-0.188
5	C	-0.215
6	H	0.111
7	H	0.111
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>	93.496
(<r²>)^1/2	9.669

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

using model chemistry: B97D3/6-31G

States and conformations

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