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	hartrees
Energy at 0K	-195.074192
Energy at 298.15K
HF Energy	-195.074192
Nuclear repulsion energy	179.993036

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3118	2991	0.00
2	A₁'	3059	2934	0.00
3	A₁'	1548	1485	0.00
4	A₁'	1147	1100	0.00
5	A₁'	911	874	0.00
6	A₁"	1005	964	0.00
7	A₂'	3121	2994	0.00
8	A₂'	963	923	0.00
9	A₂"	3113	2986	132.26
10	A₂"	1261	1210	46.33
11	A₂"	874	838	7.01
12	E'	3126	2999	69.20
12	E'	3126	2999	69.19
13	E'	3055	2931	80.07
13	E'	3055	2931	80.07
14	E'	1493	1433	0.91
14	E'	1493	1433	0.91
15	E'	1271	1219	3.33
15	E'	1271	1219	3.33
16	E'	1116	1070	0.19
16	E'	1116	1070	0.19
17	E'	926	888	0.61
17	E'	926	888	0.61
18	E'	540	518	0.32
18	E'	540	518	0.32
19	E"	1212	1163	0.00
19	E"	1212	1163	0.00
20	E"	1151	1105	0.00
20	E"	1151	1105	0.00
21	E"	1029	987	0.00
21	E"	1029	987	0.00
22	E"	812	779	0.00
22	E"	812	779	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.935
C2	0.000	1.233	0.000
C3	1.068	-0.617	0.000
C4	-1.068	-0.617	0.000
C5	0.000	0.000	-0.935
H6	0.000	0.000	2.027
H7	0.000	0.000	-2.027
H8	0.905	1.847	0.000
H9	-0.905	1.847	0.000
H10	1.147	-1.708	0.000
H11	2.052	-0.139	0.000
H12	-2.052	-0.139	0.000
H13	-1.147	-1.708	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5476	1.5476	1.5476	1.8703	1.0919	2.9623	2.2597	2.2597	2.2597	2.2597	2.2597	2.2597
C2	1.5476		2.1357	2.1357	1.5476	2.3727	2.3727	1.0940	1.0940	3.1565	2.4689	2.4689	3.1565
C3	1.5476	2.1357		2.1357	1.5476	2.3727	2.3727	2.4689	3.1565	1.0940	1.0940	3.1565	2.4689
C4	1.5476	2.1357	2.1357		1.5476	2.3727	2.3727	3.1565	2.4689	2.4689	3.1565	1.0940	1.0940
C5	1.8703	1.5476	1.5476	1.5476		2.9623	1.0919	2.2597	2.2597	2.2597	2.2597	2.2597	2.2597
H6	1.0919	2.3727	2.3727	2.3727	2.9623		4.0542	2.8880	2.8880	2.8880	2.8880	2.8880	2.8880
H7	2.9623	2.3727	2.3727	2.3727	1.0919	4.0542		2.8880	2.8880	2.8880	2.8880	2.8880	2.8880
H8	2.2597	1.0940	2.4689	3.1565	2.2597	2.8880	2.8880		1.8110	3.5630	2.2937	3.5630	4.1047
H9	2.2597	1.0940	3.1565	2.4689	2.2597	2.8880	2.8880	1.8110		4.1047	3.5630	2.2937	3.5630
H10	2.2597	3.1565	1.0940	2.4689	2.2597	2.8880	2.8880	3.5630	4.1047		1.8110	3.5630	2.2937
H11	2.2597	2.4689	1.0940	3.1565	2.2597	2.8880	2.8880	2.2937	3.5630	1.8110		4.1047	3.5630
H12	2.2597	2.4689	3.1565	1.0940	2.2597	2.8880	2.8880	3.5630	2.2937	3.5630	4.1047		1.8110
H13	2.2597	3.1565	2.4689	1.0940	2.2597	2.8880	2.8880	4.1047	3.5630	2.2937	3.5630	1.8110

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	74.354	C1	C2	H8	116.562
C1	C2	H9	116.562	C1	C3	C5	74.354
C1	C3	H10	116.562	C1	C3	H11	116.562
C1	C4	C5	74.354	C1	C4	H12	116.562
C1	C4	H13	116.562	C2	C1	C3	87.264
C2	C1	C4	87.264	C2	C1	H6	127.177
C2	C5	C3	87.264	C2	C5	C4	87.264
C2	C5	H7	127.177	C3	C1	C4	87.264
C3	C1	H6	127.177	C3	C5	C4	87.264
C3	C5	H7	127.177	C4	C1	H6	127.177
C4	C5	H7	127.177	C5	C2	H8	116.562
C5	C2	H9	116.562	C5	C3	H10	116.562
C5	C3	H11	116.562	C5	C4	H12	116.562
C5	C4	H13	116.562	H8	C2	H9	111.720
H10	C3	H11	111.720	H12	C4	H13	111.720

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

using model chemistry: PBE1PBE/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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Number	Element	Mulliken
1	C	-0.207
2	C	-0.164
3	C	-0.164
4	C	-0.164
5	C	-0.207
6	H	0.088
7	H	0.088
8	H	0.122
9	H	0.122
10	H	0.122
11	H	0.122
12	H	0.122
13	H	0.122

<r²>	91.392
(<r²>)^1/2	9.560

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

using model chemistry: PBE1PBE/6-311G**

States and conformations

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