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	hartrees
Energy at 0K	-195.169589
Energy at 298.15K
HF Energy	-195.169589
Nuclear repulsion energy	177.683593

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3210	3210	0.00
2	A₁'	3103	3103	0.00
3	A₁'	1584	1584	0.00
4	A₁'	1174	1174	0.00
5	A₁'	933	933	0.00
6	A₁"	1014	1014	0.00
7	A₂'	3174	3174	0.00
8	A₂'	977	977	0.00
9	A₂"	3197	3197	118.73
10	A₂"	1286	1286	51.00
11	A₂"	867	867	14.13
12	E'	3185	3185	80.81
12	E'	3185	3185	80.91
13	E'	3098	3098	105.58
13	E'	3098	3098	105.50
14	E'	1536	1536	4.39
14	E'	1536	1536	4.38
15	E'	1276	1276	1.45
15	E'	1276	1276	1.45
16	E'	1127	1127	0.10
16	E'	1127	1127	0.10
17	E'	916	916	4.40
17	E'	916	916	4.40
18	E'	560	560	0.71
18	E'	560	560	0.70
19	E"	1251	1251	0.00
19	E"	1251	1251	0.00
20	E"	1175	1175	0.00
20	E"	1175	1175	0.00
21	E"	1054	1054	0.00
21	E"	1054	1054	0.00
22	E"	809	809	0.00
22	E"	809	809	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.956
C2	0.000	1.251	0.000
C3	1.084	-0.626	0.000
C4	-1.084	-0.626	0.000
C5	0.000	0.000	-0.956
H6	0.000	0.000	2.043
H7	0.000	0.000	-2.043
H8	0.903	1.867	0.000
H9	-0.903	1.867	0.000
H10	1.165	-1.716	0.000
H11	2.069	-0.151	0.000
H12	-2.069	-0.151	0.000
H13	-1.165	-1.716	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5745	1.5745	1.5745	1.9112	1.0872	2.9984	2.2838	2.2838	2.2838	2.2838	2.2838	2.2838
C2	1.5745		2.1675	2.1675	1.5745	2.3956	2.3956	1.0934	1.0934	3.1880	2.4994	2.4994	3.1880
C3	1.5745	2.1675		2.1675	1.5745	2.3956	2.3956	2.4994	3.1880	1.0934	1.0934	3.1880	2.4994
C4	1.5745	2.1675	2.1675		1.5745	2.3956	2.3956	3.1880	2.4994	2.4994	3.1880	1.0934	1.0934
C5	1.9112	1.5745	1.5745	1.5745		2.9984	1.0872	2.2838	2.2838	2.2838	2.2838	2.2838	2.2838
H6	1.0872	2.3956	2.3956	2.3956	2.9984		4.0855	2.9113	2.9113	2.9113	2.9113	2.9113	2.9113
H7	2.9984	2.3956	2.3956	2.3956	1.0872	4.0855		2.9113	2.9113	2.9113	2.9113	2.9113	2.9113
H8	2.2838	1.0934	2.4994	3.1880	2.2838	2.9113	2.9113		1.8069	3.5927	2.3306	3.5927	4.1375
H9	2.2838	1.0934	3.1880	2.4994	2.2838	2.9113	2.9113	1.8069		4.1375	3.5927	2.3306	3.5927
H10	2.2838	3.1880	1.0934	2.4994	2.2838	2.9113	2.9113	3.5927	4.1375		1.8069	3.5927	2.3306
H11	2.2838	2.4994	1.0934	3.1880	2.2838	2.9113	2.9113	2.3306	3.5927	1.8069		4.1375	3.5927
H12	2.2838	2.4994	3.1880	1.0934	2.2838	2.9113	2.9113	3.5927	2.3306	3.5927	4.1375		1.8069
H13	2.2838	3.1880	2.4994	1.0934	2.2838	2.9113	2.9113	4.1375	3.5927	2.3306	3.5927	1.8069

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	74.732	C1	C2	H8	116.591
C1	C2	H9	116.591	C1	C3	C5	74.732
C1	C3	H10	116.591	C1	C3	H11	116.591
C1	C4	C5	74.732	C1	C4	H12	116.591
C1	C4	H13	116.591	C2	C1	C3	86.991
C2	C1	C4	86.991	C2	C1	H6	127.366
C2	C5	C3	86.991	C2	C5	C4	86.991
C2	C5	H7	127.366	C3	C1	C4	86.991
C3	C1	H6	127.366	C3	C5	C4	86.991
C3	C5	H7	127.366	C4	C1	H6	127.366
C4	C5	H7	127.366	C5	C2	H8	116.591
C5	C2	H9	116.591	C5	C3	H10	116.591
C5	C3	H11	116.591	C5	C4	H12	116.591
C5	C4	H13	116.591	H8	C2	H9	111.446
H10	C3	H11	111.446	H12	C4	H13	111.446

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

using model chemistry: wB97X-D/SDD

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	-0.423
3	C	-0.423
4	C	-0.423
5	C	-0.207
6	H	0.224
7	H	0.224
8	H	0.206
9	H	0.206
10	H	0.206
11	H	0.206
12	H	0.206
13	H	0.206

<r²>	92.946
(<r²>)^1/2	9.641

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

using model chemistry: wB97X-D/SDD

States and conformations

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