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	hartrees
Energy at 0K	-195.354700
Energy at 298.15K
HF Energy	-195.354700
Nuclear repulsion energy	179.711483

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3082	2975	0.00
2	A₁'	3032	2926	0.00
3	A₁'	1551	1497	0.00
4	A₁'	1122	1083	0.00
5	A₁'	900	869	0.00
6	A₁"	1003	969	0.00
7	A₂'	3089	2982	0.00
8	A₂'	955	921	0.00
9	A₂"	3076	2969	149.08
10	A₂"	1254	1210	37.95
11	A₂"	859	829	3.63
12	E'	3094	2986	75.86
12	E'	3094	2986	75.86
13	E'	3028	2923	92.81
13	E'	3028	2923	92.82
14	E'	1500	1448	0.17
14	E'	1500	1448	0.17
15	E'	1261	1217	2.31
15	E'	1261	1217	2.31
16	E'	1112	1073	0.43
16	E'	1112	1073	0.43
17	E'	910	879	0.22
17	E'	910	879	0.22
18	E'	519	501	0.13
18	E'	519	501	0.13
19	E"	1211	1169	0.00
19	E"	1211	1169	0.00
20	E"	1146	1106	0.00
20	E"	1146	1106	0.00
21	E"	1029	993	0.00
21	E"	1029	993	0.00
22	E"	794	766	0.00
22	E"	794	766	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.937
C2	0.000	1.236	0.000
C3	1.071	-0.618	0.000
C4	-1.071	-0.618	0.000
C5	0.000	0.000	-0.937
H6	0.000	0.000	2.028
H7	0.000	0.000	-2.028
H8	0.905	1.848	0.000
H9	-0.905	1.848	0.000
H10	1.148	-1.708	0.000
H11	2.053	-0.141	0.000
H12	-2.053	-0.141	0.000
H13	-1.148	-1.708	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5514	1.5514	1.5514	1.8746	1.0907	2.9653	2.2612	2.2612	2.2612	2.2612	2.2612	2.2612
C2	1.5514		2.1413	2.1413	1.5514	2.3751	2.3751	1.0923	1.0923	3.1600	2.4720	2.4720	3.1600
C3	1.5514	2.1413		2.1413	1.5514	2.3751	2.3751	2.4720	3.1600	1.0923	1.0923	3.1600	2.4720
C4	1.5514	2.1413	2.1413		1.5514	2.3751	2.3751	3.1600	2.4720	2.4720	3.1600	1.0923	1.0923
C5	1.8746	1.5514	1.5514	1.5514		2.9653	1.0907	2.2612	2.2612	2.2612	2.2612	2.2612	2.2612
H6	1.0907	2.3751	2.3751	2.3751	2.9653		4.0560	2.8892	2.8892	2.8892	2.8892	2.8892	2.8892
H7	2.9653	2.3751	2.3751	2.3751	1.0907	4.0560		2.8892	2.8892	2.8892	2.8892	2.8892	2.8892
H8	2.2612	1.0923	2.4720	3.1600	2.2612	2.8892	2.8892		1.8095	3.5642	2.2965	3.5642	4.1060
H9	2.2612	1.0923	3.1600	2.4720	2.2612	2.8892	2.8892	1.8095		4.1060	3.5642	2.2965	3.5642
H10	2.2612	3.1600	1.0923	2.4720	2.2612	2.8892	2.8892	3.5642	4.1060		1.8095	3.5642	2.2965
H11	2.2612	2.4720	1.0923	3.1600	2.2612	2.8892	2.8892	2.2965	3.5642	1.8095		4.1060	3.5642
H12	2.2612	2.4720	3.1600	1.0923	2.2612	2.8892	2.8892	3.5642	2.2965	3.5642	4.1060		1.8095
H13	2.2612	3.1600	2.4720	1.0923	2.2612	2.8892	2.8892	4.1060	3.5642	2.2965	3.5642	1.8095

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	74.336	C1	C2	H8	116.515
C1	C2	H9	116.515	C1	C3	C5	74.336
C1	C3	H10	116.515	C1	C3	H11	116.515
C1	C4	C5	74.336	C1	C4	H12	116.515
C1	C4	H13	116.515	C2	C1	C3	87.278
C2	C1	C4	87.278	C2	C1	H6	127.168
C2	C5	C3	87.278	C2	C5	C4	87.278
C2	C5	H7	127.168	C3	C1	C4	87.278
C3	C1	H6	127.168	C3	C5	C4	87.278
C3	C5	H7	127.168	C4	C1	H6	127.168
C4	C5	H7	127.168	C5	C2	H8	116.515
C5	C2	H9	116.515	C5	C3	H10	116.515
C5	C3	H11	116.515	C5	C4	H12	116.515
C5	C4	H13	116.515	H8	C2	H9	111.855
H10	C3	H11	111.855	H12	C4	H13	111.855

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

using model chemistry: TPSSh/aug-cc-pVTZ

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	0.074
2	C	-0.137
3	C	-0.137
4	C	-0.137
5	C	0.074
6	H	0.188
7	H	0.188
8	H	-0.019
9	H	-0.019
10	H	-0.019
11	H	-0.019
12	H	-0.019
13	H	-0.019

<r²>	91.712
(<r²>)^1/2	9.577

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

using model chemistry: TPSSh/aug-cc-pVTZ

States and conformations

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