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	hartrees
Energy at 0K	-33.024770
Energy at 298.15K
HF Energy	-33.024770
Nuclear repulsion energy	96.351060

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3114	3114	0.02
2	A₁'	3049	3049	0.00
3	A₁'	1574	1574	0.00
4	A₁'	1151	1151	0.00
5	A₁'	915	915	0.00
6	A₁"	1002	1002	0.00
7	A₂'	3103	3103	0.00
8	A₂'	962	962	0.00
9	A₂"	3108	3108	180.13
10	A₂"	1273	1273	39.08
11	A₂"	869	869	6.77
12	E'	3109	3109	103.38
12	E'	3109	3109	102.21
13	E'	3042	3042	119.99
13	E'	3042	3042	118.23
14	E'	1517	1517	0.08
14	E'	1517	1517	0.07
15	E'	1273	1273	1.62
15	E'	1273	1273	1.60
16	E'	1120	1120	0.26
16	E'	1120	1120	0.28
17	E'	914	914	0.74
17	E'	914	914	0.74
18	E'	546	546	0.28
18	E'	546	546	0.28
19	E"	1217	1217	0.00
19	E"	1217	1217	0.00
20	E"	1161	1161	0.00
20	E"	1161	1161	0.00
21	E"	1031	1031	0.00
21	E"	1031	1031	0.00
22	E"	808	808	0.00
22	E"	808	808	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.946
C2	0.000	1.243	0.000
C3	1.077	-0.622	0.000
C4	-1.077	-0.622	0.000
C5	0.000	0.000	-0.946
H6	0.000	0.000	2.041
H7	0.000	0.000	-2.041
H8	0.906	1.862	0.000
H9	-0.906	1.862	0.000
H10	1.160	-1.716	0.000
H11	2.066	-0.147	0.000
H12	-2.066	-0.147	0.000
H13	-1.160	-1.716	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5625	1.5625	1.5625	1.8929	1.0946	2.9876	2.2770	2.2770	2.2770	2.2770	2.2770	2.2770
C2	1.5625		2.1532	2.1532	1.5625	2.3899	2.3899	1.0973	1.0973	3.1781	2.4897	2.4897	3.1781
C3	1.5625	2.1532		2.1532	1.5625	2.3899	2.3899	2.4897	3.1781	1.0973	1.0973	3.1781	2.4897
C4	1.5625	2.1532	2.1532		1.5625	2.3899	2.3899	3.1781	2.4897	2.4897	3.1781	1.0973	1.0973
C5	1.8929	1.5625	1.5625	1.5625		2.9876	1.0946	2.2770	2.2770	2.2770	2.2770	2.2770	2.2770
H6	1.0946	2.3899	2.3899	2.3899	2.9876		4.0822	2.9078	2.9078	2.9078	2.9078	2.9078	2.9078
H7	2.9876	2.3899	2.3899	2.3899	1.0946	4.0822		2.9078	2.9078	2.9078	2.9078	2.9078	2.9078
H8	2.2770	1.0973	2.4897	3.1781	2.2770	2.9078	2.9078		1.8119	3.5871	2.3196	3.5871	4.1316
H9	2.2770	1.0973	3.1781	2.4897	2.2770	2.9078	2.9078	1.8119		4.1316	3.5871	2.3196	3.5871
H10	2.2770	3.1781	1.0973	2.4897	2.2770	2.9078	2.9078	3.5871	4.1316		1.8119	3.5870	2.3196
H11	2.2770	2.4897	1.0973	3.1781	2.2770	2.9078	2.9078	2.3196	3.5871	1.8119		4.1316	3.5870
H12	2.2770	2.4897	3.1781	1.0973	2.2770	2.9078	2.9078	3.5871	2.3196	3.5870	4.1316		1.8119
H13	2.2770	3.1781	2.4897	1.0973	2.2770	2.9078	2.9078	4.1316	3.5871	2.3196	3.5870	1.8119

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	74.567	C1	C2	H8	116.675
C1	C2	H9	116.675	C1	C3	C5	74.567
C1	C3	H10	116.675	C1	C3	H11	116.675
C1	C4	C5	74.567	C1	C4	H12	116.675
C1	C4	H13	116.675	C2	C1	C3	87.110
C2	C1	C4	87.110	C2	C1	H6	127.283
C2	C5	C3	87.110	C2	C5	C4	87.110
C2	C5	H7	127.283	C3	C1	C4	87.110
C3	C1	H6	127.283	C3	C5	C4	87.110
C3	C5	H7	127.283	C4	C1	H6	127.283
C4	C5	H7	127.283	C5	C2	H8	116.675
C5	C2	H9	116.675	C5	C3	H10	116.675
C5	C3	H11	116.675	C5	C4	H12	116.675
C5	C4	H13	116.675	H8	C2	H9	111.303
H10	C3	H11	111.303	H12	C4	H13	111.303

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

using model chemistry: wB97X-D/CEP-121G*

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	0.277
2	C	-0.667
3	C	-0.667
4	C	-0.667
5	C	0.277
6	H	0.214
7	H	0.214
8	H	0.170
9	H	0.170
10	H	0.170
11	H	0.170
12	H	0.170
13	H	0.170

<r²>	79.543
(<r²>)^1/2	8.919

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

using model chemistry: wB97X-D/CEP-121G*

States and conformations

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