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	hartrees
Energy at 0K	-194.196161
Energy at 298.15K
HF Energy	-194.196161
Nuclear repulsion energy	177.108149

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3170	3059	0.00
2	A₁'	3079	2971	0.00
3	A₁'	1576	1521	0.00
4	A₁'	1117	1077	0.00
5	A₁'	936	903	0.00
6	A₁"	1021	985	0.00
7	A₂'	3143	3032	0.00
8	A₂'	957	924	0.00
9	A₂"	3161	3050	85.71
10	A₂"	1252	1208	40.89
11	A₂"	821	792	5.79
12	E'	3150	3040	49.86
12	E'	3150	3040	49.86
13	E'	3074	2966	55.31
13	E'	3074	2966	55.32
14	E'	1532	1478	0.76
14	E'	1532	1478	0.76
15	E'	1256	1212	2.47
15	E'	1256	1212	2.47
16	E'	1115	1076	0.07
16	E'	1115	1076	0.07
17	E'	888	857	1.03
17	E'	888	857	1.03
18	E'	551	531	0.22
18	E'	551	531	0.22
19	E"	1241	1197	0.00
19	E"	1241	1197	0.00
20	E"	1157	1116	0.00
20	E"	1157	1116	0.00
21	E"	1058	1021	0.00
21	E"	1058	1021	0.00
22	E"	756	730	0.00
22	E"	756	730	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.961
C2	0.000	1.257	0.000
C3	1.089	-0.629	0.000
C4	-1.089	-0.629	0.000
C5	0.000	0.000	-0.961
H6	0.000	0.000	2.047
H7	0.000	0.000	-2.047
H8	0.910	1.862	0.000
H9	-0.910	1.862	0.000
H10	1.157	-1.719	0.000
H11	2.068	-0.143	0.000
H12	-2.068	-0.143	0.000
H13	-1.157	-1.719	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5826	1.5826	1.5826	1.9222	1.0860	3.0082	2.2845	2.2845	2.2845	2.2845	2.2845	2.2845
C2	1.5826		2.1778	2.1778	1.5826	2.4024	2.4024	1.0927	1.0927	3.1937	2.4970	2.4970	3.1937
C3	1.5826	2.1778		2.1778	1.5826	2.4024	2.4024	2.4970	3.1937	1.0927	1.0927	3.1937	2.4970
C4	1.5826	2.1778	2.1778		1.5826	2.4024	2.4024	3.1937	2.4970	2.4970	3.1937	1.0927	1.0927
C5	1.9222	1.5826	1.5826	1.5826		3.0082	1.0860	2.2845	2.2845	2.2845	2.2845	2.2845	2.2845
H6	1.0860	2.4024	2.4024	2.4024	3.0082		4.0942	2.9130	2.9130	2.9130	2.9130	2.9130	2.9130
H7	3.0082	2.4024	2.4024	2.4024	1.0860	4.0942		2.9130	2.9130	2.9130	2.9130	2.9130	2.9130
H8	2.2845	1.0927	2.4970	3.1937	2.2845	2.9130	2.9130		1.8205	3.5897	2.3147	3.5897	4.1352
H9	2.2845	1.0927	3.1937	2.4970	2.2845	2.9130	2.9130	1.8205		4.1352	3.5897	2.3147	3.5897
H10	2.2845	3.1937	1.0927	2.4970	2.2845	2.9130	2.9130	3.5897	4.1352		1.8205	3.5897	2.3147
H11	2.2845	2.4970	1.0927	3.1937	2.2845	2.9130	2.9130	2.3147	3.5897	1.8205		4.1352	3.5897
H12	2.2845	2.4970	3.1937	1.0927	2.2845	2.9130	2.9130	3.5897	2.3147	3.5897	4.1352		1.8205
H13	2.2845	3.1937	2.4970	1.0927	2.2845	2.9130	2.9130	4.1352	3.5897	2.3147	3.5897	1.8205

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	74.786	C1	C2	H8	116.076
C1	C2	H9	116.076	C1	C3	C5	74.786
C1	C3	H10	116.076	C1	C3	H11	116.076
C1	C4	C5	74.786	C1	C4	H12	116.076
C1	C4	H13	116.076	C2	C1	C3	86.951
C2	C1	C4	86.951	C2	C1	H6	127.393
C2	C5	C3	86.951	C2	C5	C4	86.951
C2	C5	H7	127.393	C3	C1	C4	86.951
C3	C1	H6	127.393	C3	C5	C4	86.951
C3	C5	H7	127.393	C4	C1	H6	127.393
C4	C5	H7	127.393	C5	C2	H8	116.076
C5	C2	H9	116.076	C5	C3	H10	116.076
C5	C3	H11	116.076	C5	C4	H12	116.076
C5	C4	H13	116.076	H8	C2	H9	112.817
H10	C3	H11	112.817	H12	C4	H13	112.817

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

using model chemistry: B3LYPultrafine/3-21G

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	-0.346
2	C	-0.226
3	C	-0.226
4	C	-0.226
5	C	-0.346
6	H	0.147
7	H	0.147
8	H	0.179
9	H	0.179
10	H	0.179
11	H	0.179
12	H	0.179
13	H	0.179

<r²>	93.565
(<r²>)^1/2	9.673

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

using model chemistry: B3LYPultrafine/3-21G

States and conformations

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