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	hartrees
Energy at 0K	-194.984173
Energy at 298.15K
HF Energy	-194.984173
Nuclear repulsion energy	178.533125

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3186	3048	0.00
2	A₁'	3097	2962	0.00
3	A₁'	1579	1510	0.00
4	A₁'	1152	1102	0.00
5	A₁'	933	892	0.00
6	A₁"	1020	976	0.00
7	A₂'	3166	3029	0.00
8	A₂'	982	940	0.00
9	A₂"	3176	3038	110.03
10	A₂"	1278	1223	43.77
11	A₂"	863	825	6.17
12	E'	3173	3036	61.67
12	E'	3173	3036	61.66
13	E'	3093	2958	67.74
13	E'	3093	2958	67.74
14	E'	1533	1466	1.51
14	E'	1533	1466	1.51
15	E'	1277	1221	2.88
15	E'	1277	1221	2.88
16	E'	1130	1081	0.13
16	E'	1130	1081	0.13
17	E'	922	882	1.66
17	E'	922	882	1.66
18	E'	551	527	0.25
18	E'	551	527	0.25
19	E"	1257	1202	0.00
19	E"	1257	1202	0.00
20	E"	1170	1120	0.00
20	E"	1170	1120	0.00
21	E"	1059	1013	0.00
21	E"	1059	1013	0.00
22	E"	801	766	0.00
22	E"	801	766	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.947
C2	0.000	1.245	0.000
C3	1.079	-0.623	0.000
C4	-1.079	-0.623	0.000
C5	0.000	0.000	-0.947
H6	0.000	0.000	2.036
H7	0.000	0.000	-2.036
H8	0.906	1.859	0.000
H9	-0.906	1.859	0.000
H10	1.157	-1.714	0.000
H11	2.062	-0.145	0.000
H12	-2.062	-0.145	0.000
H13	-1.157	-1.714	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5645	1.5645	1.5645	1.8938	1.0891	2.9829	2.2741	2.2741	2.2741	2.2741	2.2741	2.2741
C2	1.5645		2.1571	2.1571	1.5645	2.3867	2.3867	1.0938	1.0938	3.1772	2.4874	2.4874	3.1772
C3	1.5645	2.1571		2.1571	1.5645	2.3867	2.3867	2.4874	3.1772	1.0938	1.0938	3.1772	2.4874
C4	1.5645	2.1571	2.1571		1.5645	2.3867	2.3867	3.1772	2.4874	2.4874	3.1772	1.0938	1.0938
C5	1.8938	1.5645	1.5645	1.5645		2.9829	1.0891	2.2741	2.2741	2.2741	2.2741	2.2741	2.2741
H6	1.0891	2.3867	2.3867	2.3867	2.9829		4.0719	2.9017	2.9017	2.9017	2.9017	2.9017	2.9017
H7	2.9829	2.3867	2.3867	2.3867	1.0891	4.0719		2.9017	2.9017	2.9017	2.9017	2.9017	2.9017
H8	2.2741	1.0938	2.4874	3.1772	2.2741	2.9017	2.9017		1.8113	3.5811	2.3136	3.5811	4.1249
H9	2.2741	1.0938	3.1772	2.4874	2.2741	2.9017	2.9017	1.8113		4.1249	3.5811	2.3136	3.5811
H10	2.2741	3.1772	1.0938	2.4874	2.2741	2.9017	2.9017	3.5811	4.1249		1.8113	3.5811	2.3136
H11	2.2741	2.4874	1.0938	3.1772	2.2741	2.9017	2.9017	2.3136	3.5811	1.8113		4.1249	3.5811
H12	2.2741	2.4874	3.1772	1.0938	2.2741	2.9017	2.9017	3.5811	2.3136	3.5811	4.1249		1.8113
H13	2.2741	3.1772	2.4874	1.0938	2.2741	2.9017	2.9017	4.1249	3.5811	2.3136	3.5811	1.8113

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	74.492	C1	C2	H8	116.507
C1	C2	H9	116.507	C1	C3	C5	74.492
C1	C3	H10	116.507	C1	C3	H11	116.507
C1	C4	C5	74.492	C1	C4	H12	116.507
C1	C4	H13	116.507	C2	C1	C3	87.164
C2	C1	C4	87.164	C2	C1	H6	127.246
C2	C5	C3	87.164	C2	C5	C4	87.164
C2	C5	H7	127.246	C3	C1	C4	87.164
C3	C1	H6	127.246	C3	C5	C4	87.164
C3	C5	H7	127.246	C4	C1	H6	127.246
C4	C5	H7	127.246	C5	C2	H8	116.507
C5	C2	H9	116.507	C5	C3	H10	116.507
C5	C3	H11	116.507	C5	C4	H12	116.507
C5	C4	H13	116.507	H8	C2	H9	111.797
H10	C3	H11	111.797	H12	C4	H13	111.797

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

using model chemistry: HSEh1PBE/6-31G

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	-0.258
2	C	-0.230
3	C	-0.230
4	C	-0.230
5	C	-0.258
6	H	0.141
7	H	0.141
8	H	0.154
9	H	0.154
10	H	0.154
11	H	0.154
12	H	0.154
13	H	0.154

<r²>	92.378
(<r²>)^1/2	9.611

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

using model chemistry: HSEh1PBE/6-31G

States and conformations

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