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	hartrees
Energy at 0K	-195.306947
Energy at 298.15K
HF Energy	-195.306947
Nuclear repulsion energy	179.432984

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3097	2988	0.00
2	A₁'	3039	2932	0.00
3	A₁'	1554	1500	0.00
4	A₁'	1126	1086	0.00
5	A₁'	900	869	0.00
6	A₁"	1001	966	0.00
7	A₂'	3099	2991	0.00
8	A₂'	951	917	0.00
9	A₂"	3089	2981	151.74
10	A₂"	1261	1217	24.72
11	A₂"	866	836	3.36
12	E'	3104	2995	72.51
12	E'	3104	2995	72.54
13	E'	3035	2929	91.58
13	E'	3035	2929	91.59
14	E'	1501	1448	0.05
14	E'	1501	1448	0.05
15	E'	1269	1225	0.91
15	E'	1269	1225	0.91
16	E'	1114	1075	0.57
16	E'	1114	1075	0.58
17	E'	918	886	0.11
17	E'	918	886	0.11
18	E'	519	500	0.19
18	E'	519	500	0.19
19	E"	1208	1165	0.00
19	E"	1208	1165	0.00
20	E"	1151	1111	0.00
20	E"	1151	1111	0.00
21	E"	1029	993	0.00
21	E"	1029	993	0.00
22	E"	801	773	0.00
22	E"	801	773	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.939
C2	0.000	1.238	0.000
C3	1.072	-0.619	0.000
C4	-1.072	-0.619	0.000
C5	0.000	0.000	-0.939
H6	0.000	0.000	2.031
H7	0.000	0.000	-2.031
H8	0.906	1.853	0.000
H9	-0.906	1.853	0.000
H10	1.152	-1.711	0.000
H11	2.057	-0.142	0.000
H12	-2.057	-0.142	0.000
H13	-1.152	-1.711	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5535	1.5535	1.5535	1.8774	1.0919	2.9693	2.2659	2.2659	2.2659	2.2659	2.2659	2.2659
C2	1.5535		2.1441	2.1441	1.5535	2.3782	2.3782	1.0947	1.0947	3.1656	2.4774	2.4774	3.1656
C3	1.5535	2.1441		2.1441	1.5535	2.3782	2.3782	2.4774	3.1656	1.0947	1.0947	3.1656	2.4774
C4	1.5535	2.1441	2.1441		1.5535	2.3782	2.3782	3.1656	2.4774	2.4774	3.1656	1.0947	1.0947
C5	1.8774	1.5535	1.5535	1.5535		2.9693	1.0919	2.2659	2.2659	2.2659	2.2659	2.2659	2.2659
H6	1.0919	2.3782	2.3782	2.3782	2.9693		4.0612	2.8942	2.8942	2.8942	2.8942	2.8942	2.8942
H7	2.9693	2.3782	2.3782	2.3782	1.0919	4.0612		2.8942	2.8942	2.8942	2.8942	2.8942	2.8942
H8	2.2659	1.0947	2.4774	3.1656	2.2659	2.8942	2.8942		1.8113	3.5720	2.3035	3.5720	4.1148
H9	2.2659	1.0947	3.1656	2.4774	2.2659	2.8942	2.8942	1.8113		4.1148	3.5720	2.3035	3.5720
H10	2.2659	3.1656	1.0947	2.4774	2.2659	2.8942	2.8942	3.5720	4.1148		1.8113	3.5720	2.3035
H11	2.2659	2.4774	1.0947	3.1656	2.2659	2.8942	2.8942	2.3035	3.5720	1.8113		4.1148	3.5720
H12	2.2659	2.4774	3.1656	1.0947	2.2659	2.8942	2.8942	3.5720	2.3035	3.5720	4.1148		1.8113
H13	2.2659	3.1656	2.4774	1.0947	2.2659	2.8942	2.8942	4.1148	3.5720	2.3035	3.5720	1.8113

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	74.346	C1	C2	H8	116.591
C1	C2	H9	116.591	C1	C3	C5	74.346
C1	C3	H10	116.591	C1	C3	H11	116.591
C1	C4	C5	74.346	C1	C4	H12	116.591
C1	C4	H13	116.591	C2	C1	C3	87.270
C2	C1	C4	87.270	C2	C1	H6	127.173
C2	C5	C3	87.270	C2	C5	C4	87.270
C2	C5	H7	127.173	C3	C1	C4	87.270
C3	C1	H6	127.173	C3	C5	C4	87.270
C3	C5	H7	127.173	C4	C1	H6	127.173
C4	C5	H7	127.173	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	111.646
H10	C3	H11	111.646	H12	C4	H13	111.646

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

using model chemistry: TPSSh/6-31G(2df,p)

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	-0.045
2	C	-0.252
3	C	-0.252
4	C	-0.252
5	C	-0.045
6	H	0.090
7	H	0.090
8	H	0.111
9	H	0.111
10	H	0.111
11	H	0.111
12	H	0.111
13	H	0.111

<r²>	91.543
(<r²>)^1/2	9.568

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

using model chemistry: TPSSh/6-31G(2df,p)

States and conformations

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