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	hartrees
Energy at 0K	-195.003998
Energy at 298.15K
HF Energy	-195.003998
Nuclear repulsion energy	178.644062

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3041	2999	0.00
2	A₁'	2987	2946	0.00
3	A₁'	1514	1493	0.00
4	A₁'	1113	1098	0.00
5	A₁'	881	869	0.00
6	A₁"	971	958	0.00
7	A₂'	3051	3010	0.00
8	A₂'	944	931	0.00
9	A₂"	3036	2994	137.83
10	A₂"	1219	1203	31.27
11	A₂"	845	833	3.45
12	E'	3056	3014	65.16
12	E'	3056	3014	65.16
13	E'	2984	2943	77.03
13	E'	2984	2943	77.03
14	E'	1460	1440	0.05
14	E'	1460	1440	0.05
15	E'	1232	1215	1.63
15	E'	1232	1215	1.63
16	E'	1088	1073	0.28
16	E'	1088	1073	0.28
17	E'	897	885	0.24
17	E'	897	885	0.24
18	E'	527	520	0.24
18	E'	527	520	0.24
19	E"	1172	1156	0.00
19	E"	1172	1156	0.00
20	E"	1113	1098	0.00
20	E"	1113	1098	0.00
21	E"	997	983	0.00
21	E"	997	983	0.00
22	E"	781	771	0.00
22	E"	781	771	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.941
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	-0.941
H6	0.000	0.000	2.043
H7	0.000	0.000	-2.043
H8	0.912	1.863	0.000
H9	-0.912	1.863	0.000
H10	1.157	-1.721	0.000
H11	2.069	-0.141	0.000
H12	-2.069	-0.141	0.000
H13	-1.157	-1.721	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5586	1.5586	1.5586	1.8827	1.1015	2.9842	2.2778	2.2778	2.2778	2.2778	2.2778	2.2778
C2	1.5586		2.1517	2.1517	1.5586	2.3909	2.3909	1.1033	1.1033	3.1816	2.4893	2.4893	3.1816
C3	1.5586	2.1517		2.1517	1.5586	2.3909	2.3909	2.4893	3.1816	1.1033	1.1033	3.1816	2.4893
C4	1.5586	2.1517	2.1517		1.5586	2.3909	2.3909	3.1816	2.4893	2.4893	3.1816	1.1033	1.1033
C5	1.8827	1.5586	1.5586	1.5586		2.9842	1.1015	2.2778	2.2778	2.2778	2.2778	2.2778	2.2778
H6	1.1015	2.3909	2.3909	2.3909	2.9842		4.0857	2.9113	2.9113	2.9113	2.9113	2.9113	2.9113
H7	2.9842	2.3909	2.3909	2.3909	1.1015	4.0857		2.9113	2.9113	2.9113	2.9113	2.9113	2.9113
H8	2.2778	1.1033	2.4893	3.1816	2.2778	2.9113	2.9113		1.8245	3.5926	2.3142	3.5926	4.1387
H9	2.2778	1.1033	3.1816	2.4893	2.2778	2.9113	2.9113	1.8245		4.1387	3.5926	2.3142	3.5926
H10	2.2778	3.1816	1.1033	2.4893	2.2778	2.9113	2.9113	3.5926	4.1387		1.8245	3.5926	2.3142
H11	2.2778	2.4893	1.1033	3.1816	2.2778	2.9113	2.9113	2.3142	3.5926	1.8245		4.1387	3.5926
H12	2.2778	2.4893	3.1816	1.1033	2.2778	2.9113	2.9113	3.5926	2.3142	3.5926	4.1387		1.8245
H13	2.2778	3.1816	2.4893	1.1033	2.2778	2.9113	2.9113	4.1387	3.5926	2.3142	3.5926	1.8245

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	74.305	C1	C2	H8	116.632
C1	C2	H9	116.632	C1	C3	C5	74.305
C1	C3	H10	116.632	C1	C3	H11	116.632
C1	C4	C5	74.305	C1	C4	H12	116.632
C1	C4	H13	116.632	C2	C1	C3	87.299
C2	C1	C4	87.299	C2	C1	H6	127.153
C2	C5	C3	87.299	C2	C5	C4	87.299
C2	C5	H7	127.153	C3	C1	C4	87.299
C3	C1	H6	127.153	C3	C5	C4	87.299
C3	C5	H7	127.153	C4	C1	H6	127.153
C4	C5	H7	127.153	C5	C2	H8	116.632
C5	C2	H9	116.632	C5	C3	H10	116.632
C5	C3	H11	116.632	C5	C4	H12	116.632
C5	C4	H13	116.632	H8	C2	H9	111.554
H10	C3	H11	111.554	H12	C4	H13	111.554

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

using model chemistry: PBEPBE/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	-0.081
2	C	-0.197
3	C	-0.197
4	C	-0.197
5	C	-0.081
6	H	0.074
7	H	0.074
8	H	0.101
9	H	0.101
10	H	0.101
11	H	0.101
12	H	0.101
13	H	0.101

<r²>	92.300
(<r²>)^1/2	9.607

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

using model chemistry: PBEPBE/6-31G**

States and conformations

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