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	hartrees
Energy at 0K	-194.970287
Energy at 298.15K
HF Energy	-194.970287
Nuclear repulsion energy	178.510507

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3189	3048	0.00
2	A₁'	3099	2962	0.00
3	A₁'	1578	1509	0.00
4	A₁'	1154	1103	0.00
5	A₁'	934	892	0.00
6	A₁"	1020	975	0.00
7	A₂'	3168	3029	0.00
8	A₂'	981	938	0.00
9	A₂"	3179	3038	105.80
10	A₂"	1278	1222	44.74
11	A₂"	864	826	6.46
12	E'	3176	3036	59.75
12	E'	3176	3036	59.75
13	E'	3095	2958	65.93
13	E'	3095	2958	65.93
14	E'	1532	1464	1.63
14	E'	1532	1464	1.63
15	E'	1277	1220	2.98
15	E'	1277	1220	2.98
16	E'	1130	1080	0.11
16	E'	1130	1080	0.11
17	E'	923	882	1.74
17	E'	923	882	1.74
18	E'	550	526	0.26
18	E'	550	526	0.26
19	E"	1256	1201	0.00
19	E"	1256	1201	0.00
20	E"	1171	1119	0.00
20	E"	1171	1119	0.00
21	E"	1060	1013	0.00
21	E"	1060	1013	0.00
22	E"	803	767	0.00
22	E"	803	767	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.947
C2	0.000	1.245	0.000
C3	1.079	-0.623	0.000
C4	-1.079	-0.623	0.000
C5	0.000	0.000	-0.947
H6	0.000	0.000	2.036
H7	0.000	0.000	-2.036
H8	0.906	1.859	0.000
H9	-0.906	1.859	0.000
H10	1.157	-1.714	0.000
H11	2.062	-0.145	0.000
H12	-2.062	-0.145	0.000
H13	-1.157	-1.714	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5648	1.5648	1.5648	1.8948	1.0891	2.9839	2.2743	2.2743	2.2743	2.2743	2.2743	2.2743
C2	1.5648		2.1571	2.1571	1.5648	2.3871	2.3871	1.0939	1.0939	3.1772	2.4873	2.4873	3.1772
C3	1.5648	2.1571		2.1571	1.5648	2.3871	2.3871	2.4873	3.1772	1.0939	1.0939	3.1772	2.4873
C4	1.5648	2.1571	2.1571		1.5648	2.3871	2.3871	3.1772	2.4873	2.4873	3.1772	1.0939	1.0939
C5	1.8948	1.5648	1.5648	1.5648		2.9839	1.0891	2.2743	2.2743	2.2743	2.2743	2.2743	2.2743
H6	1.0891	2.3871	2.3871	2.3871	2.9839		4.0730	2.9021	2.9021	2.9021	2.9021	2.9021	2.9021
H7	2.9839	2.3871	2.3871	2.3871	1.0891	4.0730		2.9021	2.9021	2.9021	2.9021	2.9021	2.9021
H8	2.2743	1.0939	2.4873	3.1772	2.2743	2.9021	2.9021		1.8117	3.5811	2.3133	3.5811	4.1250
H9	2.2743	1.0939	3.1772	2.4873	2.2743	2.9021	2.9021	1.8117		4.1250	3.5811	2.3133	3.5811
H10	2.2743	3.1772	1.0939	2.4873	2.2743	2.9021	2.9021	3.5811	4.1250		1.8117	3.5811	2.3133
H11	2.2743	2.4873	1.0939	3.1772	2.2743	2.9021	2.9021	2.3133	3.5811	1.8117		4.1250	3.5811
H12	2.2743	2.4873	3.1772	1.0939	2.2743	2.9021	2.9021	3.5811	2.3133	3.5811	4.1250		1.8117
H13	2.2743	3.1772	2.4873	1.0939	2.2743	2.9021	2.9021	4.1250	3.5811	2.3133	3.5811	1.8117

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	74.522	C1	C2	H8	116.496
C1	C2	H9	116.496	C1	C3	C5	74.522
C1	C3	H10	116.496	C1	C3	H11	116.496
C1	C4	C5	74.522	C1	C4	H12	116.496
C1	C4	H13	116.496	C2	C1	C3	87.143
C2	C1	C4	87.143	C2	C1	H6	127.261
C2	C5	C3	87.143	C2	C5	C4	87.143
C2	C5	H7	127.261	C3	C1	C4	87.143
C3	C1	H6	127.261	C3	C5	C4	87.143
C3	C5	H7	127.261	C4	C1	H6	127.261
C4	C5	H7	127.261	C5	C2	H8	116.496
C5	C2	H9	116.496	C5	C3	H10	116.496
C5	C3	H11	116.496	C5	C4	H12	116.496
C5	C4	H13	116.496	H8	C2	H9	111.813
H10	C3	H11	111.813	H12	C4	H13	111.813

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

using model chemistry: PBE1PBE/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	-0.261
2	C	-0.237
3	C	-0.237
4	C	-0.237
5	C	-0.261
6	H	0.145
7	H	0.145
8	H	0.157
9	H	0.157
10	H	0.157
11	H	0.157
12	H	0.157
13	H	0.157

<r²>	92.383
(<r²>)^1/2	9.612

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

using model chemistry: PBE1PBE/6-31G

States and conformations

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