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	hartrees
Energy at 0K	-195.029288
Energy at 298.15K
HF Energy	-195.029288
Nuclear repulsion energy	178.636253

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3021	2990	0.00
2	A₁'	2971	2940	0.00
3	A₁'	1512	1496	0.00
4	A₁'	1110	1098	0.00
5	A₁'	882	873	0.00
6	A₁"	973	963	0.00
7	A₂'	3030	2998	0.00
8	A₂'	942	932	0.00
9	A₂"	3015	2984	165.99
10	A₂"	1208	1195	45.68
11	A₂"	838	830	5.89
12	E'	3035	3003	83.00
12	E'	3035	3003	82.99
13	E'	2967	2936	93.52
13	E'	2967	2936	93.52
14	E'	1459	1444	0.56
14	E'	1459	1444	0.56
15	E'	1218	1205	3.41
15	E'	1218	1205	3.41
16	E'	1086	1075	0.09
16	E'	1086	1075	0.09
17	E'	889	879	0.50
17	E'	889	879	0.50
18	E'	528	522	0.26
18	E'	528	522	0.26
19	E"	1166	1153	0.00
19	E"	1166	1153	0.00
20	E"	1106	1095	0.00
20	E"	1106	1095	0.00
21	E"	990	980	0.00
21	E"	990	980	0.00
22	E"	773	765	0.00
22	E"	773	765	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.942
C2	0.000	1.242	0.000
C3	1.076	-0.621	0.000
C4	-1.076	-0.621	0.000
C5	0.000	0.000	-0.942
H6	0.000	0.000	2.043
H7	0.000	0.000	-2.043
H8	0.911	1.862	0.000
H9	-0.911	1.862	0.000
H10	1.157	-1.720	0.000
H11	2.068	-0.142	0.000
H12	-2.068	-0.142	0.000
H13	-1.157	-1.720	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5592	1.5592	1.5592	1.8848	1.1010	2.9859	2.2773	2.2773	2.2773	2.2773	2.2773	2.2773
C2	1.5592		2.1515	2.1515	1.5592	2.3914	2.3914	1.1021	1.1021	3.1803	2.4887	2.4887	3.1803
C3	1.5592	2.1515		2.1515	1.5592	2.3914	2.3914	2.4887	3.1803	1.1021	1.1022	3.1803	2.4887
C4	1.5592	2.1515	2.1515		1.5592	2.3914	2.3914	3.1803	2.4887	2.4887	3.1803	1.1022	1.1021
C5	1.8848	1.5592	1.5592	1.5592		2.9859	1.1010	2.2773	2.2773	2.2773	2.2773	2.2773	2.2773
H6	1.1010	2.3914	2.3914	2.3914	2.9859		4.0869	2.9109	2.9109	2.9109	2.9109	2.9109	2.9109
H7	2.9859	2.3914	2.3914	2.3914	1.1010	4.0869		2.9109	2.9109	2.9109	2.9109	2.9109	2.9109
H8	2.2773	1.1021	2.4887	3.1803	2.2773	2.9109	2.9109		1.8225	3.5908	2.3141	3.5908	4.1366
H9	2.2773	1.1021	3.1803	2.4887	2.2773	2.9109	2.9109	1.8225		4.1366	3.5908	2.3141	3.5908
H10	2.2773	3.1803	1.1021	2.4887	2.2773	2.9109	2.9109	3.5908	4.1366		1.8225	3.5908	2.3141
H11	2.2773	2.4887	1.1022	3.1803	2.2773	2.9109	2.9109	2.3141	3.5908	1.8225		4.1366	3.5908
H12	2.2773	2.4887	3.1803	1.1022	2.2773	2.9109	2.9109	3.5908	2.3141	3.5908	4.1366		1.8225
H13	2.2773	3.1803	2.4887	1.1021	2.2773	2.9109	2.9109	4.1366	3.5908	2.3141	3.5908	1.8225

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	74.374	C1	C2	H8	116.624
C1	C2	H9	116.624	C1	C3	C5	74.374
C1	C3	H10	116.624	C1	C3	H11	116.624
C1	C4	C5	74.374	C1	C4	H12	116.624
C1	C4	H13	116.624	C2	C1	C3	87.250
C2	C1	C4	87.250	C2	C1	H6	127.187
C2	C5	C3	87.250	C2	C5	C4	87.250
C2	C5	H7	127.187	C3	C1	C4	87.250
C3	C1	H6	127.187	C3	C5	C4	87.250
C3	C5	H7	127.187	C4	C1	H6	127.187
C4	C5	H7	127.187	C5	C2	H8	116.624
C5	C2	H9	116.624	C5	C3	H10	116.624
C5	C3	H11	116.624	C5	C4	H12	116.624
C5	C4	H13	116.624	H8	C2	H9	111.541
H10	C3	H11	111.541	H12	C4	H13	111.541

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

using model chemistry: PBEPBEultrafine/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	-0.208
2	C	-0.369
3	C	-0.369
4	C	-0.369
5	C	-0.208
6	H	0.160
7	H	0.160
8	H	0.200
9	H	0.200
10	H	0.200
11	H	0.200
12	H	0.200
13	H	0.200

<r²>	92.701
(<r²>)^1/2	9.628

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

using model chemistry: PBEPBEultrafine/6-311G*

States and conformations

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