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	hartrees
Energy at 0K	-193.966093
Energy at 298.15K
HF Energy	-193.966093
Nuclear repulsion energy	177.767793

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3200	3073	0.00
2	A₁'	3095	2973	0.00
3	A₁'	1570	1508	0.00
4	A₁'	1138	1093	0.00
5	A₁'	948	910	0.00
6	A₁"	1026	985	0.00
7	A₂'	3167	3041	0.00
8	A₂'	954	916	0.00
9	A₂"	3190	3063	74.17
10	A₂"	1260	1210	53.88
11	A₂"	847	813	7.78
12	E'	3174	3048	41.98
12	E'	3174	3048	41.98
13	E'	3091	2969	51.29
13	E'	3091	2969	51.30
14	E'	1521	1461	2.02
14	E'	1521	1461	2.02
15	E'	1267	1217	4.28
15	E'	1267	1217	4.28
16	E'	1118	1074	0.02
16	E'	1118	1074	0.02
17	E'	914	878	1.42
17	E'	914	878	1.42
18	E'	552	530	0.24
18	E'	552	530	0.24
19	E"	1250	1200	0.00
19	E"	1250	1200	0.00
20	E"	1164	1118	0.00
20	E"	1164	1118	0.00
21	E"	1066	1024	0.00
21	E"	1066	1024	0.00
22	E"	790	759	0.00
22	E"	790	759	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.957
C2	0.000	1.251	0.000
C3	1.083	-0.625	0.000
C4	-1.083	-0.625	0.000
C5	0.000	0.000	-0.957
H6	0.000	0.000	2.043
H7	0.000	0.000	-2.043
H8	0.912	1.854	0.000
H9	-0.912	1.854	0.000
H10	1.150	-1.717	0.000
H11	2.062	-0.137	0.000
H12	-2.062	-0.137	0.000
H13	-1.150	-1.717	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5749	1.5749	1.5749	1.9142	1.0862	3.0005	2.2774	2.2774	2.2774	2.2774	2.2774	2.2774
C2	1.5749		2.1663	2.1663	1.5749	2.3957	2.3957	1.0939	1.0939	3.1828	2.4854	2.4854	3.1828
C3	1.5749	2.1663		2.1663	1.5749	2.3957	2.3957	2.4854	3.1828	1.0939	1.0939	3.1828	2.4854
C4	1.5749	2.1663	2.1663		1.5749	2.3957	2.3957	3.1828	2.4854	2.4854	3.1828	1.0939	1.0939
C5	1.9142	1.5749	1.5749	1.5749		3.0005	1.0862	2.2774	2.2774	2.2774	2.2774	2.2774	2.2774
H6	1.0862	2.3957	2.3957	2.3957	3.0005		4.0867	2.9061	2.9061	2.9061	2.9061	2.9061	2.9061
H7	3.0005	2.3957	2.3957	2.3957	1.0862	4.0867		2.9061	2.9061	2.9061	2.9061	2.9061	2.9061
H8	2.2774	1.0939	2.4854	3.1828	2.2774	2.9061	2.9061		1.8247	3.5793	2.2992	3.5793	4.1239
H9	2.2774	1.0939	3.1828	2.4854	2.2774	2.9061	2.9061	1.8247		4.1239	3.5793	2.2992	3.5793
H10	2.2774	3.1828	1.0939	2.4854	2.2774	2.9061	2.9061	3.5793	4.1239		1.8247	3.5793	2.2992
H11	2.2774	2.4854	1.0939	3.1828	2.2774	2.9061	2.9061	2.2992	3.5793	1.8247		4.1239	3.5793
H12	2.2774	2.4854	3.1828	1.0939	2.2774	2.9061	2.9061	3.5793	2.2992	3.5793	4.1239		1.8247
H13	2.2774	3.1828	2.4854	1.0939	2.2774	2.9061	2.9061	4.1239	3.5793	2.2992	3.5793	1.8247

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	74.851	C1	C2	H8	115.984
C1	C2	H9	115.984	C1	C3	C5	74.851
C1	C3	H10	115.983	C1	C3	H11	115.984
C1	C4	C5	74.851	C1	C4	H12	115.984
C1	C4	H13	115.983	C2	C1	C3	86.904
C2	C1	C4	86.904	C2	C1	H6	127.426
C2	C5	C3	86.904	C2	C5	C4	86.904
C2	C5	H7	127.426	C3	C1	C4	86.904
C3	C1	H6	127.426	C3	C5	C4	86.904
C3	C5	H7	127.426	C4	C1	H6	127.426
C4	C5	H7	127.426	C5	C2	H8	115.984
C5	C2	H9	115.984	C5	C3	H10	115.983
C5	C3	H11	115.984	C5	C4	H12	115.984
C5	C4	H13	115.983	H8	C2	H9	113.035
H10	C3	H11	113.035	H12	C4	H13	113.035

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

using model chemistry: PBE1PBE/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	-0.399
2	C	-0.273
3	C	-0.273
4	C	-0.273
5	C	-0.399
6	H	0.181
7	H	0.181
8	H	0.209
9	H	0.209
10	H	0.209
11	H	0.209
12	H	0.209
13	H	0.209

<r²>	92.921
(<r²>)^1/2	9.640

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

using model chemistry: PBE1PBE/3-21G

States and conformations

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