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	hartrees
Energy at 0K	-194.879085
Energy at 298.15K
HF Energy	-194.726251
Nuclear repulsion energy	177.488512

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3172	3172	0.00
2	A₁'	3094	3094	0.00
3	A₁'	1594	1594	0.00
4	A₁'	1134	1134	0.00
5	A₁'	933	933	0.00
6	A₁"	1021	1021	0.00
7	A₂'	3157	3157	0.00
8	A₂'	987	987	0.00
9	A₂"	3161	3161	112.12
10	A₂"	1277	1277	31.53
11	A₂"	831	831	4.57
12	E'	3165	3165	65.22
12	E'	3165	3165	65.22
13	E'	3088	3088	67.15
13	E'	3088	3088	67.15
14	E'	1551	1551	0.44
14	E'	1551	1551	0.44
15	E'	1268	1268	1.37
15	E'	1268	1268	1.37
16	E'	1134	1134	0.26
16	E'	1134	1134	0.26
17	E'	894	894	1.30
17	E'	894	894	1.29
18	E'	553	553	0.18
18	E'	553	553	0.18
19	E"	1261	1261	0.00
19	E"	1261	1261	0.00
20	E"	1170	1170	0.00
20	E"	1170	1170	0.00
21	E"	1062	1062	0.00
21	E"	1062	1062	0.00
22	E"	769	769	0.00
22	E"	769	769	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.955
C2	0.000	1.255	0.000
C3	1.086	-0.627	0.000
C4	-1.086	-0.627	0.000
C5	0.000	0.000	-0.955
H6	0.000	0.000	2.044
H7	0.000	0.000	-2.044
H8	0.905	1.868	0.000
H9	-0.905	1.868	0.000
H10	1.165	-1.718	0.000
H11	2.070	-0.150	0.000
H12	-2.070	-0.150	0.000
H13	-1.165	-1.718	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5765	1.5765	1.5765	1.9092	1.0895	2.9987	2.2847	2.2847	2.2847	2.2847	2.2847	2.2847
C2	1.5765		2.1730	2.1730	1.5765	2.3984	2.3984	1.0934	1.0934	3.1926	2.5019	2.5019	3.1926
C3	1.5765	2.1730		2.1730	1.5765	2.3984	2.3984	2.5019	3.1926	1.0934	1.0934	3.1926	2.5019
C4	1.5765	2.1730	2.1730		1.5765	2.3984	2.3984	3.1926	2.5019	2.5019	3.1926	1.0934	1.0934
C5	1.9092	1.5765	1.5765	1.5765		2.9987	1.0895	2.2847	2.2847	2.2847	2.2847	2.2847	2.2847
H6	1.0895	2.3984	2.3984	2.3984	2.9987		4.0882	2.9132	2.9132	2.9132	2.9132	2.9132	2.9132
H7	2.9987	2.3984	2.3984	2.3984	1.0895	4.0882		2.9132	2.9132	2.9132	2.9132	2.9132	2.9132
H8	2.2847	1.0934	2.5019	3.1926	2.2847	2.9132	2.9132		1.8101	3.5953	2.3304	3.5953	4.1406
H9	2.2847	1.0934	3.1926	2.5019	2.2847	2.9132	2.9132	1.8101		4.1406	3.5953	2.3304	3.5953
H10	2.2847	3.1926	1.0934	2.5019	2.2847	2.9132	2.9132	3.5953	4.1406		1.8101	3.5953	2.3304
H11	2.2847	2.5019	1.0934	3.1926	2.2847	2.9132	2.9132	2.3304	3.5953	1.8101		4.1406	3.5953
H12	2.2847	2.5019	3.1926	1.0934	2.2847	2.9132	2.9132	3.5953	2.3304	3.5953	4.1406		1.8101
H13	2.2847	3.1926	2.5019	1.0934	2.2847	2.9132	2.9132	4.1406	3.5953	2.3304	3.5953	1.8101

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	74.535	C1	C2	H8	116.519
C1	C2	H9	116.519	C1	C3	C5	74.535
C1	C3	H10	116.519	C1	C3	H11	116.519
C1	C4	C5	74.535	C1	C4	H12	116.519
C1	C4	H13	116.519	C2	C1	C3	87.133
C2	C1	C4	87.133	C2	C1	H6	127.268
C2	C5	C3	87.133	C2	C5	C4	87.133
C2	C5	H7	127.268	C3	C1	C4	87.133
C3	C1	H6	127.268	C3	C5	C4	87.133
C3	C5	H7	127.268	C4	C1	H6	127.268
C4	C5	H7	127.268	C5	C2	H8	116.519
C5	C2	H9	116.519	C5	C3	H10	116.519
C5	C3	H11	116.519	C5	C4	H12	116.519
C5	C4	H13	116.519	H8	C2	H9	111.742
H10	C3	H11	111.742	H12	C4	H13	111.742

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

using model chemistry: B2PLYP/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	-0.207
2	C	-0.195
3	C	-0.195
4	C	-0.195
5	C	-0.207
6	H	0.117
7	H	0.117
8	H	0.127
9	H	0.127
10	H	0.127
11	H	0.127
12	H	0.127
13	H	0.127

<r²>	93.569
(<r²>)^1/2	9.673

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

using model chemistry: B2PLYP/6-31G

States and conformations

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