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	hartrees
Energy at 0K	-194.889237
Energy at 298.15K
HF Energy	-193.965057
Nuclear repulsion energy	179.241732

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁'	3110	2935
2	A₁'	3103	2928
3	A₁'	3043	2872
4	A₁'	1549	1462
5	A₁'	1125	1062
6	A₁'	908	857
7	A₁"	999	943
8	A₂'	955	901
9	A₂"	3098	2924
10	A₂"	1246	1176
11	A₂"	851	803
12	E'	3114	2939
12	E'	3114	2939
13	E'	3039	2868
13	E'	3039	2868
14	E'	1498	1413
14	E'	1497	1413
15	E'	1259	1188
15	E'	1259	1188
16	E'	1112	1049
16	E'	1112	1049
17	E'	908	857
17	E'	905	855
18	E'	537	507
18	E'	536	506
19	E"	1210	1142
19	E"	1210	1142
20	E"	1143	1079
20	E"	1143	1079
21	E"	1027	969
21	E"	1027	969
22	E"	795	750
22	E"	795	750

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.941
C2	0.000	1.239	0.000
C3	1.073	-0.620	0.000
C4	-1.073	-0.620	0.000
C5	0.000	0.000	-0.941
H6	0.000	0.000	2.033
H7	0.000	0.000	-2.033
H8	0.906	1.851	0.000
H9	-0.906	1.851	0.000
H10	1.150	-1.711	0.000
H11	2.057	-0.141	0.000
H12	-2.057	-0.141	0.000
H13	-1.150	-1.711	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5564	1.5564	1.5564	1.8829	1.0918	2.9747	2.2662	2.2662	2.2662	2.2662	2.2662	2.2662
C2	1.5564		2.1466	2.1466	1.5564	2.3812	2.3812	1.0937	1.0937	3.1663	2.4768	2.4768	3.1663
C3	1.5564	2.1466		2.1466	1.5564	2.3812	2.3812	2.4768	3.1663	1.0937	1.0937	3.1663	2.4768
C4	1.5564	2.1466	2.1466		1.5564	2.3812	2.3812	3.1663	2.4768	2.4768	3.1663	1.0937	1.0937
C5	1.8829	1.5564	1.5564	1.5564		2.9747	1.0918	2.2662	2.2662	2.2662	2.2662	2.2662	2.2662
H6	1.0918	2.3812	2.3812	2.3812	2.9747		4.0665	2.8954	2.8954	2.8954	2.8954	2.8954	2.8954
H7	2.9747	2.3812	2.3812	2.3812	1.0918	4.0665		2.8954	2.8954	2.8954	2.8954	2.8954	2.8954
H8	2.2662	1.0937	2.4768	3.1663	2.2662	2.8954	2.8954		1.8127	3.5705	2.3005	3.5705	4.1132
H9	2.2662	1.0937	3.1663	2.4768	2.2662	2.8954	2.8954	1.8127		4.1132	3.5705	2.3005	3.5705
H10	2.2662	3.1663	1.0937	2.4768	2.2662	2.8954	2.8954	3.5705	4.1132		1.8127	3.5705	2.3005
H11	2.2662	2.4768	1.0937	3.1663	2.2662	2.8954	2.8954	2.3005	3.5705	1.8127		4.1132	3.5705
H12	2.2662	2.4768	3.1663	1.0937	2.2662	2.8954	2.8954	3.5705	2.3005	3.5705	4.1132		1.8127
H13	2.2662	3.1663	2.4768	1.0937	2.2662	2.8954	2.8954	4.1132	3.5705	2.3005	3.5705	1.8127

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	74.445	C1	C2	H8	116.467
C1	C2	H9	116.467	C1	C3	C5	74.445
C1	C3	H10	116.467	C1	C3	H11	116.467
C1	C4	C5	74.445	C1	C4	H12	116.467
C1	C4	H13	116.467	C2	C1	C3	87.198
C2	C1	C4	87.198	C2	C1	H6	127.223
C2	C5	C3	87.198	C2	C5	C4	87.198
C2	C5	H7	127.223	C3	C1	C4	87.198
C3	C1	H6	127.223	C3	C5	C4	87.198
C3	C5	H7	127.223	C4	C1	H6	127.223
C4	C5	H7	127.223	C5	C2	H8	116.467
C5	C2	H9	116.467	C5	C3	H10	116.467
C5	C3	H11	116.467	C5	C4	H12	116.467
C5	C4	H13	116.467	H8	C2	H9	111.929
H10	C3	H11	111.929	H12	C4	H13	111.929

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

using model chemistry: MP4/6-311+G(3df,2p)

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: MP4/6-311+G(3df,2p)

States and conformations

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