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	hartrees
Energy at 0K	-195.277915
Energy at 298.15K
HF Energy	-195.277915
Nuclear repulsion energy	178.975436

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3102	2991	0.00
2	A₁'	3049	2940	0.00
3	A₁'	1560	1504	0.00
4	A₁'	1123	1083	0.00
5	A₁'	906	873	0.00
6	A₁"	998	962	0.00
7	A₂'	3106	2994	0.00
8	A₂'	971	936	0.00
9	A₂"	3097	2986	151.83
10	A₂"	1255	1210	41.28
11	A₂"	849	819	4.99
12	E'	3111	2999	79.41
12	E'	3111	2999	79.41
13	E'	3044	2935	89.45
13	E'	3044	2935	89.45
14	E'	1508	1454	0.15
14	E'	1508	1454	0.15
15	E'	1262	1217	1.78
15	E'	1262	1217	1.78
16	E'	1118	1078	0.35
16	E'	1118	1078	0.35
17	E'	902	870	0.61
17	E'	902	870	0.61
18	E'	546	527	0.23
18	E'	546	527	0.23
19	E"	1214	1171	0.00
19	E"	1214	1171	0.00
20	E"	1145	1104	0.00
20	E"	1145	1104	0.00
21	E"	1027	990	0.00
21	E"	1027	990	0.00
22	E"	781	753	0.00
22	E"	781	753	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.941
C2	0.000	1.242	0.000
C3	1.075	-0.621	0.000
C4	-1.075	-0.621	0.000
C5	0.000	0.000	-0.941
H6	0.000	0.000	2.034
H7	0.000	0.000	-2.034
H8	0.905	1.859	0.000
H9	-0.905	1.859	0.000
H10	1.158	-1.713	0.000
H11	2.062	-0.146	0.000
H12	-2.062	-0.146	0.000
H13	-1.158	-1.713	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5580	1.5580	1.5580	1.8819	1.0935	2.9754	2.2717	2.2717	2.2717	2.2717	2.2717	2.2717
C2	1.5580		2.1508	2.1508	1.5580	2.3835	2.3835	1.0954	1.0954	3.1736	2.4859	2.4859	3.1736
C3	1.5580	2.1508		2.1508	1.5580	2.3835	2.3835	2.4859	3.1736	1.0954	1.0954	3.1736	2.4859
C4	1.5580	2.1508	2.1508		1.5580	2.3835	2.3835	3.1736	2.4859	2.4859	3.1736	1.0954	1.0954
C5	1.8819	1.5580	1.5580	1.5580		2.9754	1.0935	2.2717	2.2717	2.2717	2.2717	2.2717	2.2717
H6	1.0935	2.3835	2.3835	2.3835	2.9754		4.0689	2.9007	2.9007	2.9007	2.9007	2.9007	2.9007
H7	2.9754	2.3835	2.3835	2.3835	1.0935	4.0689		2.9007	2.9007	2.9007	2.9007	2.9007	2.9007
H8	2.2717	1.0954	2.4859	3.1736	2.2717	2.9007	2.9007		1.8096	3.5813	2.3153	3.5813	4.1250
H9	2.2717	1.0954	3.1736	2.4859	2.2717	2.9007	2.9007	1.8096		4.1250	3.5813	2.3153	3.5813
H10	2.2717	3.1736	1.0954	2.4859	2.2717	2.9007	2.9007	3.5813	4.1250		1.8096	3.5813	2.3153
H11	2.2717	2.4859	1.0954	3.1736	2.2717	2.9007	2.9007	2.3153	3.5813	1.8096		4.1250	3.5813
H12	2.2717	2.4859	3.1736	1.0954	2.2717	2.9007	2.9007	3.5813	2.3153	3.5813	4.1250		1.8096
H13	2.2717	3.1736	2.4859	1.0954	2.2717	2.9007	2.9007	4.1250	3.5813	2.3153	3.5813	1.8096

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	74.307	C1	C2	H8	116.694
C1	C2	H9	116.694	C1	C3	C5	74.307
C1	C3	H10	116.694	C1	C3	H11	116.694
C1	C4	C5	74.307	C1	C4	H12	116.694
C1	C4	H13	116.694	C2	C1	C3	87.298
C2	C1	C4	87.298	C2	C1	H6	127.153
C2	C5	C3	87.298	C2	C5	C4	87.298
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	116.694
C5	C2	H9	116.694	C5	C3	H10	116.694
C5	C3	H11	116.694	C5	C4	H12	116.694
C5	C4	H13	116.694	H8	C2	H9	111.386
H10	C3	H11	111.386	H12	C4	H13	111.386

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

using model chemistry: B3LYP/6-31+G**

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	0.121
2	C	-0.406
3	C	-0.406
4	C	-0.406
5	C	0.121
6	H	0.100
7	H	0.100
8	H	0.129
9	H	0.129
10	H	0.129
11	H	0.129
12	H	0.129
13	H	0.129

<r²>	92.558
(<r²>)^1/2	9.621

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

using model chemistry: B3LYP/6-31+G**

States and conformations

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