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	hartrees
Energy at 0K	-194.074957
Energy at 298.15K
HF Energy	-194.074957
Nuclear repulsion energy	175.693883

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3078	3058	0.00
2	A₁'	2996	2977	0.00
3	A₁'	1539	1529	0.00
4	A₁'	1080	1073	0.00
5	A₁'	904	898	0.00
6	A₁"	987	981	0.00
7	A₂'	3058	3038	0.00
8	A₂'	932	926	0.00
9	A₂"	3068	3048	100.74
10	A₂"	1204	1196	35.18
11	A₂"	787	782	4.39
12	E'	3066	3046	55.91
12	E'	3066	3046	55.91
13	E'	2990	2971	61.04
13	E'	2990	2971	61.04
14	E'	1495	1485	0.24
14	E'	1495	1485	0.24
15	E'	1212	1204	1.91
15	E'	1212	1204	1.91
16	E'	1084	1077	0.05
16	E'	1084	1077	0.05
17	E'	853	848	0.75
17	E'	853	848	0.75
18	E'	534	530	0.18
18	E'	534	530	0.18
19	E"	1194	1186	0.00
19	E"	1194	1186	0.00
20	E"	1115	1108	0.00
20	E"	1115	1108	0.00
21	E"	1021	1014	0.00
21	E"	1021	1014	0.00
22	E"	718	714	0.00
22	E"	718	714	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.969
C2	0.000	1.268	0.000
C3	1.098	-0.634	0.000
C4	-1.098	-0.634	0.000
C5	0.000	0.000	-0.969
H6	0.000	0.000	2.063
H7	0.000	0.000	-2.063
H8	0.917	1.876	0.000
H9	-0.917	1.876	0.000
H10	1.166	-1.732	0.000
H11	2.083	-0.144	0.000
H12	-2.083	-0.144	0.000
H13	-1.166	-1.732	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5958	1.5958	1.5958	1.9372	1.0940	3.0311	2.3020	2.3020	2.3020	2.3020	2.3020	2.3020
C2	1.5958		2.1968	2.1968	1.5958	2.4213	2.4213	1.1001	1.1001	3.2192	2.5169	2.5169	3.2192
C3	1.5958	2.1968		2.1968	1.5958	2.4213	2.4213	2.5169	3.2192	1.1001	1.1001	3.2192	2.5169
C4	1.5958	2.1968	2.1968		1.5958	2.4213	2.4213	3.2192	2.5169	2.5169	3.2192	1.1001	1.1001
C5	1.9372	1.5958	1.5958	1.5958		3.0311	1.0940	2.3020	2.3020	2.3020	2.3020	2.3020	2.3020
H6	1.0940	2.4213	2.4213	2.4213	3.0311		4.1251	2.9352	2.9352	2.9352	2.9352	2.9352	2.9352
H7	3.0311	2.4213	2.4213	2.4213	1.0940	4.1251		2.9352	2.9352	2.9352	2.9352	2.9352	2.9352
H8	2.3020	1.1001	2.5169	3.2192	2.3020	2.9352	2.9352		1.8338	3.6170	2.3328	3.6170	4.1666
H9	2.3020	1.1001	3.2192	2.5169	2.3020	2.9352	2.9352	1.8338		4.1666	3.6170	2.3328	3.6170
H10	2.3020	3.2192	1.1001	2.5169	2.3020	2.9352	2.9352	3.6170	4.1666		1.8338	3.6170	2.3328
H11	2.3020	2.5169	1.1001	3.2192	2.3020	2.9352	2.9352	2.3328	3.6170	1.8338		4.1666	3.6170
H12	2.3020	2.5169	3.2192	1.1001	2.3020	2.9352	2.9352	3.6170	2.3328	3.6170	4.1666		1.8338
H13	2.3020	3.2192	2.5169	1.1001	2.3020	2.9352	2.9352	4.1666	3.6170	2.3328	3.6170	1.8338

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	74.737	C1	C2	H8	116.051
C1	C2	H9	116.051	C1	C3	C5	74.737
C1	C3	H10	116.051	C1	C3	H11	116.051
C1	C4	C5	74.737	C1	C4	H12	116.051
C1	C4	H13	116.051	C2	C1	C3	86.987
C2	C1	C4	86.987	C2	C1	H6	127.368
C2	C5	C3	86.987	C2	C5	C4	86.987
C2	C5	H7	127.368	C3	C1	C4	86.987
C3	C1	H6	127.368	C3	C5	C4	86.987
C3	C5	H7	127.368	C4	C1	H6	127.368
C4	C5	H7	127.368	C5	C2	H8	116.051
C5	C2	H9	116.051	C5	C3	H10	116.051
C5	C3	H11	116.051	C5	C4	H12	116.051
C5	C4	H13	116.051	H8	C2	H9	112.910
H10	C3	H11	112.910	H12	C4	H13	112.910

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

using model chemistry: BLYP/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	-0.313
2	C	-0.204
3	C	-0.204
4	C	-0.204
5	C	-0.313
6	H	0.128
7	H	0.128
8	H	0.164
9	H	0.164
10	H	0.164
11	H	0.164
12	H	0.164
13	H	0.164

<r²>	94.806
(<r²>)^1/2	9.737

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

using model chemistry: BLYP/3-21G*

States and conformations

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