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	hartrees
Energy at 0K	-195.216143
Energy at 298.15K
HF Energy	-195.216143
Nuclear repulsion energy	178.073011

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3013	3013	0.00
2	A₁'	2970	2970	0.00
3	A₁'	1513	1513	0.00
4	A₁'	1078	1078	0.00
5	A₁'	877	877	0.00
6	A₁"	972	972	0.00
7	A₂'	3022	3022	0.00
8	A₂'	944	944	0.00
9	A₂"	3008	3008	149.93
10	A₂"	1204	1204	35.97
11	A₂"	808	808	2.86
12	E'	3027	3027	74.71
12	E'	3027	3027	74.71
13	E'	2965	2965	87.56
13	E'	2965	2965	87.56
14	E'	1465	1465	0.20
14	E'	1465	1465	0.20
15	E'	1212	1212	1.71
15	E'	1212	1212	1.71
16	E'	1085	1085	0.24
16	E'	1085	1085	0.24
17	E'	860	860	0.33
17	E'	860	860	0.33
18	E'	526	526	0.16
18	E'	526	526	0.16
19	E"	1174	1174	0.00
19	E"	1174	1174	0.00
20	E"	1102	1102	0.00
20	E"	1102	1102	0.00
21	E"	996	996	0.00
21	E"	996	996	0.00
22	E"	733	733	0.00
22	E"	733	733	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.946
C2	0.000	1.250	0.000
C3	1.083	-0.625	0.000
C4	-1.083	-0.625	0.000
C5	0.000	0.000	-0.946
H6	0.000	0.000	2.041
H7	0.000	0.000	-2.041
H8	0.907	1.867	0.000
H9	-0.907	1.867	0.000
H10	1.163	-1.719	0.000
H11	2.070	-0.148	0.000
H12	-2.070	-0.148	0.000
H13	-1.163	-1.719	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5676	1.5676	1.5676	1.8911	1.0957	2.9867	2.2807	2.2807	2.2807	2.2807	2.2807	2.2807
C2	1.5676		2.1656	2.1656	1.5676	2.3937	2.3937	1.0967	1.0967	3.1889	2.4981	2.4981	3.1889
C3	1.5676	2.1656		2.1656	1.5676	2.3937	2.3937	2.4981	3.1889	1.0967	1.0967	3.1889	2.4981
C4	1.5676	2.1656	2.1656		1.5676	2.3937	2.3937	3.1889	2.4981	2.4981	3.1889	1.0967	1.0967
C5	1.8911	1.5676	1.5676	1.5676		2.9867	1.0957	2.2807	2.2807	2.2807	2.2807	2.2807	2.2807
H6	1.0957	2.3937	2.3937	2.3937	2.9867		4.0824	2.9110	2.9110	2.9110	2.9110	2.9110	2.9110
H7	2.9867	2.3937	2.3937	2.3937	1.0957	4.0824		2.9110	2.9110	2.9110	2.9110	2.9110	2.9110
H8	2.2807	1.0967	2.4981	3.1889	2.2807	2.9110	2.9110		1.8141	3.5948	2.3263	3.5948	4.1404
H9	2.2807	1.0967	3.1889	2.4981	2.2807	2.9110	2.9110	1.8141		4.1404	3.5948	2.3263	3.5948
H10	2.2807	3.1889	1.0967	2.4981	2.2807	2.9110	2.9110	3.5948	4.1404		1.8141	3.5948	2.3263
H11	2.2807	2.4981	1.0967	3.1889	2.2807	2.9110	2.9110	2.3263	3.5948	1.8141		4.1404	3.5948
H12	2.2807	2.4981	3.1889	1.0967	2.2807	2.9110	2.9110	3.5948	2.3263	3.5948	4.1404		1.8141
H13	2.2807	3.1889	2.4981	1.0967	2.2807	2.9110	2.9110	4.1404	3.5948	2.3263	3.5948	1.8141

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	74.196	C1	C2	H8	116.638
C1	C2	H9	116.638	C1	C3	C5	74.196
C1	C3	H10	116.638	C1	C3	H11	116.638
C1	C4	C5	74.196	C1	C4	H12	116.638
C1	C4	H13	116.638	C2	C1	C3	87.378
C2	C1	C4	87.378	C2	C1	H6	127.098
C2	C5	C3	87.378	C2	C5	C4	87.378
C2	C5	H7	127.098	C3	C1	C4	87.378
C3	C1	H6	127.098	C3	C5	C4	87.378
C3	C5	H7	127.098	C4	C1	H6	127.098
C4	C5	H7	127.098	C5	C2	H8	116.638
C5	C2	H9	116.638	C5	C3	H10	116.638
C5	C3	H11	116.638	C5	C4	H12	116.638
C5	C4	H13	116.638	H8	C2	H9	111.594
H10	C3	H11	111.594	H12	C4	H13	111.594

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

using model chemistry: BLYP/Def2TZVPP

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	-0.113
2	C	-0.100
3	C	-0.100
4	C	-0.100
5	C	-0.113
6	H	0.095
7	H	0.095
8	H	0.056
9	H	0.056
10	H	0.056
11	H	0.056
12	H	0.056
13	H	0.056

<r²>	93.446
(<r²>)^1/2	9.667

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

using model chemistry: BLYP/Def2TZVPP

States and conformations

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