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	hartrees
Energy at 0K	-194.135061
Energy at 298.15K
HF Energy	-194.135061
Nuclear repulsion energy	177.495616

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3183	3054	0.00
2	A₁'	3083	2958	0.00
3	A₁'	1568	1505	0.00
4	A₁'	1127	1082	0.00
5	A₁'	940	902	0.00
6	A₁"	1021	979	0.00
7	A₂'	3152	3024	0.00
8	A₂'	952	913	0.00
9	A₂"	3173	3044	81.03
10	A₂"	1252	1201	51.58
11	A₂"	836	802	7.23
12	E'	3159	3031	45.56
12	E'	3159	3031	45.56
13	E'	3079	2954	55.05
13	E'	3079	2954	55.05
14	E'	1521	1459	1.60
14	E'	1521	1459	1.60
15	E'	1259	1208	3.81
15	E'	1259	1208	3.81
16	E'	1114	1069	0.02
16	E'	1114	1069	0.02
17	E'	903	866	1.35
17	E'	903	866	1.35
18	E'	550	527	0.25
18	E'	550	527	0.25
19	E"	1242	1192	0.00
19	E"	1242	1192	0.00
20	E"	1157	1110	0.00
20	E"	1157	1110	0.00
21	E"	1061	1018	0.00
21	E"	1061	1018	0.00
22	E"	777	745	0.00
22	E"	777	745	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.958
C2	0.000	1.253	0.000
C3	1.085	-0.627	0.000
C4	-1.085	-0.627	0.000
C5	0.000	0.000	-0.958
H6	0.000	0.000	2.045
H7	0.000	0.000	-2.045
H8	0.912	1.858	0.000
H9	-0.912	1.858	0.000
H10	1.153	-1.719	0.000
H11	2.065	-0.139	0.000
H12	-2.065	-0.139	0.000
H13	-1.153	-1.719	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5778	1.5778	1.5778	1.9169	1.0867	3.0036	2.2806	2.2806	2.2806	2.2806	2.2806	2.2806
C2	1.5778		2.1708	2.1708	1.5778	2.3986	2.3986	1.0940	1.0940	3.1877	2.4904	2.4904	3.1877
C3	1.5778	2.1708		2.1708	1.5778	2.3986	2.3986	2.4904	3.1877	1.0940	1.0940	3.1877	2.4904
C4	1.5778	2.1708	2.1708		1.5778	2.3986	2.3986	3.1877	2.4904	2.4904	3.1877	1.0940	1.0940
C5	1.9169	1.5778	1.5778	1.5778		3.0036	1.0867	2.2806	2.2806	2.2806	2.2806	2.2806	2.2806
H6	1.0867	2.3986	2.3986	2.3986	3.0036		4.0903	2.9095	2.9095	2.9095	2.9095	2.9095	2.9095
H7	3.0036	2.3986	2.3986	2.3986	1.0867	4.0903		2.9095	2.9095	2.9095	2.9095	2.9095	2.9095
H8	2.2806	1.0940	2.4904	3.1877	2.2806	2.9095	2.9095		1.8239	3.5844	2.3056	3.5844	4.1295
H9	2.2806	1.0940	3.1877	2.4904	2.2806	2.9095	2.9095	1.8239		4.1295	3.5844	2.3056	3.5844
H10	2.2806	3.1877	1.0940	2.4904	2.2806	2.9095	2.9095	3.5844	4.1295		1.8239	3.5844	2.3056
H11	2.2806	2.4904	1.0940	3.1877	2.2806	2.9095	2.9095	2.3056	3.5844	1.8239		4.1295	3.5844
H12	2.2806	2.4904	3.1877	1.0940	2.2806	2.9095	2.9095	3.5844	2.3056	3.5844	4.1295		1.8239
H13	2.2806	3.1877	2.4904	1.0940	2.2806	2.9095	2.9095	4.1295	3.5844	2.3056	3.5844	1.8239

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	74.812	C1	C2	H8	116.027
C1	C2	H9	116.027	C1	C3	C5	74.812
C1	C3	H10	116.027	C1	C3	H11	116.027
C1	C4	C5	74.812	C1	C4	H12	116.027
C1	C4	H13	116.027	C2	C1	C3	86.933
C2	C1	C4	86.933	C2	C1	H6	127.406
C2	C5	C3	86.933	C2	C5	C4	86.933
C2	C5	H7	127.406	C3	C1	C4	86.933
C3	C1	H6	127.406	C3	C5	C4	86.933
C3	C5	H7	127.406	C4	C1	H6	127.406
C4	C5	H7	127.406	C5	C2	H8	116.027
C5	C2	H9	116.027	C5	C3	H10	116.027
C5	C3	H11	116.027	C5	C4	H12	116.027
C5	C4	H13	116.027	H8	C2	H9	112.938
H10	C3	H11	112.938	H12	C4	H13	112.938

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

using model chemistry: B3PW91/3-21G*

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	-0.386
2	C	-0.266
3	C	-0.266
4	C	-0.266
5	C	-0.386
6	H	0.175
7	H	0.175
8	H	0.203
9	H	0.203
10	H	0.203
11	H	0.203
12	H	0.203
13	H	0.203

<r²>	93.111
(<r²>)^1/2	9.649

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

using model chemistry: B3PW91/3-21G*

States and conformations

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