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	hartrees
Energy at 0K	-195.299856
Energy at 298.15K
HF Energy	-195.299856
Nuclear repulsion energy	179.448084

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3109	2981	0.00
2	A₁'	3050	2924	0.00
3	A₁'	1572	1507	0.00
4	A₁'	1133	1086	0.00
5	A₁'	905	868	0.00
6	A₁"	1005	964	0.00
7	A₂'	3109	2981	0.00
8	A₂'	964	924	0.00
9	A₂"	3102	2974	156.81
10	A₂"	1270	1217	28.57
11	A₂"	869	834	3.73
12	E'	3114	2986	79.59
12	E'	3114	2986	79.61
13	E'	3046	2920	93.12
13	E'	3046	2920	93.13
14	E'	1519	1457	0.10
14	E'	1519	1457	0.10
15	E'	1277	1224	1.13
15	E'	1277	1224	1.13
16	E'	1121	1075	0.59
16	E'	1121	1075	0.59
17	E'	921	883	0.16
17	E'	921	883	0.16
18	E'	527	506	0.17
18	E'	527	506	0.17
19	E"	1218	1168	0.00
19	E"	1218	1168	0.00
20	E"	1159	1111	0.00
20	E"	1159	1111	0.00
21	E"	1036	993	0.00
21	E"	1036	993	0.00
22	E"	805	771	0.00
22	E"	805	771	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.939
C2	0.000	1.237	0.000
C3	1.071	-0.619	0.000
C4	-1.071	-0.619	0.000
C5	0.000	0.000	-0.939
H6	0.000	0.000	2.032
H7	0.000	0.000	-2.032
H8	0.906	1.853	0.000
H9	-0.906	1.853	0.000
H10	1.152	-1.711	0.000
H11	2.058	-0.142	0.000
H12	-2.058	-0.142	0.000
H13	-1.152	-1.711	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5530	1.5530	1.5530	1.8777	1.0931	2.9709	2.2663	2.2663	2.2663	2.2663	2.2663	2.2663
C2	1.5530		2.1427	2.1427	1.5530	2.3789	2.3789	1.0954	1.0954	3.1651	2.4772	2.4772	3.1651
C3	1.5530	2.1427		2.1427	1.5530	2.3789	2.3789	2.4772	3.1651	1.0954	1.0954	3.1651	2.4772
C4	1.5530	2.1427	2.1427		1.5530	2.3789	2.3789	3.1651	2.4772	2.4772	3.1651	1.0954	1.0954
C5	1.8777	1.5530	1.5530	1.5530		2.9709	1.0931	2.2663	2.2663	2.2663	2.2663	2.2663	2.2663
H6	1.0931	2.3789	2.3789	2.3789	2.9709		4.0640	2.8954	2.8954	2.8954	2.8954	2.8954	2.8954
H7	2.9709	2.3789	2.3789	2.3789	1.0931	4.0640		2.8954	2.8954	2.8954	2.8954	2.8954	2.8954
H8	2.2663	1.0954	2.4772	3.1651	2.2663	2.8954	2.8954		1.8116	3.5726	2.3039	3.5726	4.1155
H9	2.2663	1.0954	3.1651	2.4772	2.2663	2.8954	2.8954	1.8116		4.1155	3.5726	2.3039	3.5726
H10	2.2663	3.1651	1.0954	2.4772	2.2663	2.8954	2.8954	3.5726	4.1155		1.8116	3.5726	2.3039
H11	2.2663	2.4772	1.0954	3.1651	2.2663	2.8954	2.8954	2.3039	3.5726	1.8116		4.1155	3.5726
H12	2.2663	2.4772	3.1651	1.0954	2.2663	2.8954	2.8954	3.5726	2.3039	3.5726	4.1155		1.8116
H13	2.2663	3.1651	2.4772	1.0954	2.2663	2.8954	2.8954	4.1155	3.5726	2.3039	3.5726	1.8116

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	74.393	C1	C2	H8	116.613
C1	C2	H9	116.613	C1	C3	C5	74.393
C1	C3	H10	116.613	C1	C3	H11	116.613
C1	C4	C5	74.393	C1	C4	H12	116.613
C1	C4	H13	116.613	C2	C1	C3	87.236
C2	C1	C4	87.236	C2	C1	H6	127.196
C2	C5	C3	87.236	C2	C5	C4	87.236
C2	C5	H7	127.196	C3	C1	C4	87.236
C3	C1	H6	127.196	C3	C5	C4	87.236
C3	C5	H7	127.196	C4	C1	H6	127.196
C4	C5	H7	127.196	C5	C2	H8	116.613
C5	C2	H9	116.613	C5	C3	H10	116.613
C5	C3	H11	116.613	C5	C4	H12	116.613
C5	C4	H13	116.613	H8	C2	H9	111.562
H10	C3	H11	111.562	H12	C4	H13	111.562

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

using model chemistry: TPSSh/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	-0.094
2	C	-0.212
3	C	-0.212
4	C	-0.212
5	C	-0.094
6	H	0.089
7	H	0.089
8	H	0.108
9	H	0.108
10	H	0.108
11	H	0.108
12	H	0.108
13	H	0.108

<r²>	91.570
(<r²>)^1/2	9.569

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

using model chemistry: TPSSh/6-31G**

States and conformations

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