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	hartrees
Energy at 0K	-194.224011
Energy at 298.15K
HF Energy	-194.224011
Nuclear repulsion energy	177.063004

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3164	3056	0.00
2	A₁'	3065	2960	0.00
3	A₁'	1570	1517	0.00
4	A₁'	1115	1076	0.00
5	A₁'	931	899	0.00
6	A₁"	1017	982	0.00
7	A₂'	3131	3024	0.00
8	A₂'	942	910	0.00
9	A₂"	3153	3045	100.22
10	A₂"	1250	1207	43.58
11	A₂"	827	799	6.33
12	E'	3138	3031	54.71
12	E'	3138	3031	54.74
13	E'	3061	2956	67.68
13	E'	3061	2956	67.67
14	E'	1523	1471	0.35
14	E'	1523	1471	0.35
15	E'	1255	1212	2.71
15	E'	1255	1212	2.71
16	E'	1110	1072	0.07
16	E'	1110	1072	0.07
17	E'	894	864	0.88
17	E'	894	864	0.88
18	E'	534	516	0.16
18	E'	534	516	0.16
19	E"	1235	1193	0.00
19	E"	1235	1193	0.00
20	E"	1155	1116	0.00
20	E"	1155	1116	0.00
21	E"	1058	1022	0.00
21	E"	1058	1022	0.00
22	E"	769	742	0.00
22	E"	769	742	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.962
C2	0.000	1.257	0.000
C3	1.088	-0.628	0.000
C4	-1.088	-0.628	0.000
C5	0.000	0.000	-0.962
H6	0.000	0.000	2.049
H7	0.000	0.000	-2.049
H8	0.913	1.861	0.000
H9	-0.913	1.861	0.000
H10	1.155	-1.721	0.000
H11	2.068	-0.140	0.000
H12	-2.068	-0.140	0.000
H13	-1.155	-1.721	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5826	1.5826	1.5826	1.9239	1.0873	3.0111	2.2850	2.2850	2.2850	2.2850	2.2850	2.2850
C2	1.5826		2.1767	2.1767	1.5826	2.4039	2.4039	1.0948	1.0948	3.1939	2.4952	2.4952	3.1939
C3	1.5826	2.1767		2.1767	1.5826	2.4039	2.4039	2.4952	3.1939	1.0948	1.0948	3.1939	2.4952
C4	1.5826	2.1767	2.1767		1.5826	2.4039	2.4039	3.1939	2.4952	2.4952	3.1939	1.0948	1.0948
C5	1.9239	1.5826	1.5826	1.5826		3.0111	1.0873	2.2850	2.2850	2.2850	2.2850	2.2850	2.2850
H6	1.0873	2.4039	2.4039	2.4039	3.0111		4.0984	2.9146	2.9146	2.9146	2.9146	2.9146	2.9146
H7	3.0111	2.4039	2.4039	2.4039	1.0873	4.0984		2.9146	2.9146	2.9146	2.9146	2.9146	2.9146
H8	2.2850	1.0948	2.4952	3.1939	2.2850	2.9146	2.9146		1.8263	3.5899	2.3096	3.5899	4.1359
H9	2.2850	1.0948	3.1939	2.4952	2.2850	2.9146	2.9146	1.8263		4.1359	3.5899	2.3096	3.5899
H10	2.2850	3.1939	1.0948	2.4952	2.2850	2.9146	2.9146	3.5899	4.1359		1.8263	3.5899	2.3096
H11	2.2850	2.4952	1.0948	3.1939	2.2850	2.9146	2.9146	2.3096	3.5899	1.8263		4.1359	3.5899
H12	2.2850	2.4952	3.1939	1.0948	2.2850	2.9146	2.9146	3.5899	2.3096	3.5899	4.1359		1.8263
H13	2.2850	3.1939	2.4952	1.0948	2.2850	2.9146	2.9146	4.1359	3.5899	2.3096	3.5899	1.8263

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	74.863	C1	C2	H8	115.979
C1	C2	H9	115.979	C1	C3	C5	74.863
C1	C3	H10	115.979	C1	C3	H11	115.979
C1	C4	C5	74.863	C1	C4	H12	115.979
C1	C4	H13	115.979	C2	C1	C3	86.895
C2	C1	C4	86.895	C2	C1	H6	127.432
C2	C5	C3	86.895	C2	C5	C4	86.895
C2	C5	H7	127.432	C3	C1	C4	86.895
C3	C1	H6	127.432	C3	C5	C4	86.895
C3	C5	H7	127.432	C4	C1	H6	127.432
C4	C5	H7	127.432	C5	C2	H8	115.979
C5	C2	H9	115.979	C5	C3	H10	115.979
C5	C3	H11	115.979	C5	C4	H12	115.979
C5	C4	H13	115.979	H8	C2	H9	113.042
H10	C3	H11	113.042	H12	C4	H13	113.042

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

using model chemistry: TPSSh/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	-0.384
2	C	-0.251
3	C	-0.251
4	C	-0.251
5	C	-0.384
6	H	0.170
7	H	0.170
8	H	0.197
9	H	0.197
10	H	0.197
11	H	0.197
12	H	0.197
13	H	0.197

<r²>	93.545
(<r²>)^1/2	9.672

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

using model chemistry: TPSSh/3-21G*

States and conformations

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