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	hartrees
Energy at 0K	-194.767636
Energy at 298.15K
HF Energy	-193.948510
Nuclear repulsion energy	178.673399

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁'	3113	3019
2	A₁'	3053	2960
3	A₁'	1561	1514
4	A₁'	1133	1098
5	A₁'	914	886
6	A₁"	1001	970
7	A₂'	3117	3023
8	A₂'	968	939
9	A₂"	3108	3014
10	A₂"	1259	1221
11	A₂"	848	823
12	E'	3123	3028
12	E'	3123	3028
13	E'	3048	2956
13	E'	3048	2956
14	E'	1514	1468
14	E'	1513	1467
15	E'	1261	1223
15	E'	1261	1223
16	E'	1120	1086
16	E'	1119	1085
17	E'	906	878
17	E'	906	878
18	E'	544	528
18	E'	544	527
19	E"	1212	1176
19	E"	1212	1176
20	E"	1148	1113
20	E"	1148	1113
21	E"	1025	994
21	E"	1025	994
22	E"	798	773
22	E"	798	773

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.945
C2	0.000	1.243	0.000
C3	1.076	-0.621	0.000
C4	-1.076	-0.621	0.000
C5	0.000	0.000	-0.945
H6	0.000	0.000	2.041
H7	0.000	0.000	-2.041
H8	0.910	1.857	0.000
H9	-0.910	1.857	0.000
H10	1.153	-1.716	0.000
H11	2.063	-0.140	0.000
H12	-2.063	-0.140	0.000
H13	-1.153	-1.716	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5613	1.5613	1.5613	1.8907	1.0954	2.9861	2.2735	2.2735	2.2735	2.2735	2.2735	2.2735
C2	1.5613		2.1522	2.1522	1.5613	2.3893	2.3893	1.0977	1.0977	3.1755	2.4835	2.4835	3.1755
C3	1.5613	2.1522		2.1522	1.5613	2.3893	2.3893	2.4835	3.1755	1.0977	1.0977	3.1755	2.4835
C4	1.5613	2.1522	2.1522		1.5613	2.3893	2.3893	3.1755	2.4835	2.4835	3.1755	1.0977	1.0977
C5	1.8907	1.5613	1.5613	1.5613		2.9861	1.0954	2.2735	2.2735	2.2735	2.2735	2.2735	2.2735
H6	1.0954	2.3893	2.3893	2.3893	2.9861		4.0815	2.9051	2.9051	2.9051	2.9051	2.9051	2.9051
H7	2.9861	2.3893	2.3893	2.3893	1.0954	4.0815		2.9051	2.9051	2.9051	2.9051	2.9051	2.9051
H8	2.2735	1.0977	2.4835	3.1755	2.2735	2.9051	2.9051		1.8197	3.5812	2.3059	3.5812	4.1256
H9	2.2735	1.0977	3.1755	2.4835	2.2735	2.9051	2.9051	1.8197		4.1256	3.5812	2.3059	3.5812
H10	2.2735	3.1755	1.0977	2.4835	2.2735	2.9051	2.9051	3.5812	4.1256		1.8197	3.5812	2.3059
H11	2.2735	2.4835	1.0977	3.1755	2.2735	2.9051	2.9051	2.3059	3.5812	1.8197		4.1256	3.5812
H12	2.2735	2.4835	3.1755	1.0977	2.2735	2.9051	2.9051	3.5812	2.3059	3.5812	4.1256		1.8197
H13	2.2735	3.1755	2.4835	1.0977	2.2735	2.9051	2.9051	4.1256	3.5812	2.3059	3.5812	1.8197

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	74.529	C1	C2	H8	116.437
C1	C2	H9	116.437	C1	C3	C5	74.529
C1	C3	H10	116.437	C1	C3	H11	116.437
C1	C4	C5	74.529	C1	C4	H12	116.437
C1	C4	H13	116.437	C2	C1	C3	87.137
C2	C1	C4	87.137	C2	C1	H6	127.265
C2	C5	C3	87.137	C2	C5	C4	87.137
C2	C5	H7	127.265	C3	C1	C4	87.137
C3	C1	H6	127.265	C3	C5	C4	87.137
C3	C5	H7	127.265	C4	C1	H6	127.265
C4	C5	H7	127.265	C5	C2	H8	116.437
C5	C2	H9	116.437	C5	C3	H10	116.437
C5	C3	H11	116.437	C5	C4	H12	116.437
C5	C4	H13	116.437	H8	C2	H9	111.968
H10	C3	H11	111.968	H12	C4	H13	111.968

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

using model chemistry: MP4/6-311G**

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

using model chemistry: MP4/6-311G**

States and conformations

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