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	hartrees
Energy at 0K	-195.049145
Energy at 298.15K
HF Energy	-195.049145
Nuclear repulsion energy	179.550467

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3123	3003	0.00
2	A₁'	3066	2948	0.00
3	A₁'	1537	1478	0.00
4	A₁'	1146	1102	0.00
5	A₁'	909	874	0.00
6	A₁"	994	956	0.00
7	A₂'	3134	3013	0.00
8	A₂'	949	912	0.00
9	A₂"	3117	2997	132.35
10	A₂"	1254	1206	41.98
11	A₂"	869	836	5.26
12	E'	3138	3018	67.54
12	E'	3138	3018	67.54
13	E'	3062	2944	83.01
13	E'	3062	2944	83.01
14	E'	1483	1426	0.88
14	E'	1483	1426	0.88
15	E'	1264	1216	3.02
15	E'	1264	1216	3.02
16	E'	1106	1063	0.34
16	E'	1106	1063	0.34
17	E'	921	886	0.54
17	E'	921	886	0.54
18	E'	536	516	0.21
18	E'	536	516	0.21
19	E"	1201	1155	0.00
19	E"	1201	1155	0.00
20	E"	1142	1098	0.00
20	E"	1142	1098	0.00
21	E"	1018	979	0.00
21	E"	1018	978	0.00
22	E"	811	780	0.00
22	E"	811	780	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.937
C2	0.000	1.235	0.000
C3	1.070	-0.618	0.000
C4	-1.070	-0.618	0.000
C5	0.000	0.000	-0.937
H6	0.000	0.000	2.035
H7	0.000	0.000	-2.035
H8	0.909	1.853	0.000
H9	-0.909	1.853	0.000
H10	1.150	-1.714	0.000
H11	2.059	-0.139	0.000
H12	-2.059	-0.139	0.000
H13	-1.150	-1.714	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5503	1.5503	1.5503	1.8738	1.0976	2.9714	2.2666	2.2666	2.2666	2.2666	2.2666	2.2666
C2	1.5503		2.1394	2.1394	1.5503	2.3801	2.3801	1.0990	1.0990	3.1653	2.4759	2.4759	3.1653
C3	1.5503	2.1394		2.1394	1.5503	2.3801	2.3801	2.4759	3.1653	1.0990	1.0990	3.1653	2.4759
C4	1.5503	2.1394	2.1394		1.5503	2.3801	2.3801	3.1653	2.4759	2.4759	3.1653	1.0990	1.0990
C5	1.8738	1.5503	1.5503	1.5503		2.9714	1.0976	2.2666	2.2666	2.2666	2.2666	2.2666	2.2666
H6	1.0976	2.3801	2.3801	2.3801	2.9714		4.0690	2.8981	2.8981	2.8981	2.8981	2.8981	2.8981
H7	2.9714	2.3801	2.3801	2.3801	1.0976	4.0690		2.8981	2.8981	2.8981	2.8981	2.8981	2.8981
H8	2.2666	1.0990	2.4759	3.1653	2.2666	2.8981	2.8981		1.8177	3.5748	2.3008	3.5748	4.1184
H9	2.2666	1.0990	3.1653	2.4759	2.2666	2.8981	2.8981	1.8177		4.1184	3.5748	2.3008	3.5748
H10	2.2666	3.1653	1.0990	2.4759	2.2666	2.8981	2.8981	3.5748	4.1184		1.8177	3.5748	2.3008
H11	2.2666	2.4759	1.0990	3.1653	2.2666	2.8981	2.8981	2.3008	3.5748	1.8177		4.1184	3.5748
H12	2.2666	2.4759	3.1653	1.0990	2.2666	2.8981	2.8981	3.5748	2.3008	3.5748	4.1184		1.8177
H13	2.2666	3.1653	2.4759	1.0990	2.2666	2.8981	2.8981	4.1184	3.5748	2.3008	3.5748	1.8177

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	74.359	C1	C2	H8	116.612
C1	C2	H9	116.612	C1	C3	C5	74.359
C1	C3	H10	116.612	C1	C3	H11	116.612
C1	C4	C5	74.359	C1	C4	H12	116.612
C1	C4	H13	116.612	C2	C1	C3	87.261
C2	C1	C4	87.261	C2	C1	H6	127.180
C2	C5	C3	87.261	C2	C5	C4	87.261
C2	C5	H7	127.180	C3	C1	C4	87.261
C3	C1	H6	127.180	C3	C5	C4	87.261
C3	C5	H7	127.180	C4	C1	H6	127.180
C4	C5	H7	127.180	C5	C2	H8	116.612
C5	C2	H9	116.612	C5	C3	H10	116.612
C5	C3	H11	116.612	C5	C4	H12	116.612
C5	C4	H13	116.612	H8	C2	H9	111.581
H10	C3	H11	111.581	H12	C4	H13	111.581

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

using model chemistry: PBE1PBE/aug-cc-pVDZ

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	0.892
2	C	0.755
3	C	0.755
4	C	0.755
5	C	0.892
6	H	-0.555
7	H	-0.555
8	H	-0.490
9	H	-0.490
10	H	-0.490
11	H	-0.490
12	H	-0.490
13	H	-0.490

<r²>	91.896
(<r²>)^1/2	9.586

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

using model chemistry: PBE1PBE/aug-cc-pVDZ

States and conformations

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