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	hartrees
Energy at 0K	-195.164298
Energy at 298.15K
HF Energy	-195.164298
Nuclear repulsion energy	180.439361

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3147	2988	0.00
2	A₁'	3086	2930	0.00
3	A₁'	1576	1496	0.00
4	A₁'	1160	1101	0.00
5	A₁'	915	868	0.00
6	A₁"	1013	962	0.00
7	A₂'	3147	2988	0.00
8	A₂'	975	926	0.00
9	A₂"	3142	2983	131.15
10	A₂"	1283	1218	34.32
11	A₂"	888	843	5.06
12	E'	3151	2991	67.60
12	E'	3151	2991	67.59
13	E'	3083	2927	76.67
13	E'	3083	2927	76.69
14	E'	1523	1446	0.06
14	E'	1523	1446	0.06
15	E'	1290	1225	1.86
15	E'	1290	1225	1.86
16	E'	1127	1070	0.44
16	E'	1127	1070	0.44
17	E'	939	892	0.37
17	E'	939	892	0.37
18	E'	538	511	0.23
18	E'	538	511	0.23
19	E"	1226	1164	0.00
19	E"	1226	1164	0.00
20	E"	1168	1109	0.00
20	E"	1168	1109	0.00
21	E"	1039	987	0.00
21	E"	1039	987	0.00
22	E"	828	786	0.00
22	E"	828	786	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.933
C2	0.000	1.229	0.000
C3	1.064	-0.614	0.000
C4	-1.064	-0.614	0.000
C5	0.000	0.000	-0.933
H6	0.000	0.000	2.024
H7	0.000	0.000	-2.024
H8	0.904	1.844	0.000
H9	-0.904	1.844	0.000
H10	1.145	-1.705	0.000
H11	2.049	-0.139	0.000
H12	-2.049	-0.139	0.000
H13	-1.145	-1.705	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5428	1.5428	1.5428	1.8659	1.0915	2.9574	2.2556	2.2556	2.2556	2.2556	2.2556	2.2556
C2	1.5428		2.1282	2.1282	1.5428	2.3681	2.3681	1.0937	1.0937	3.1492	2.4634	2.4634	3.1492
C3	1.5428	2.1282		2.1282	1.5428	2.3681	2.3681	2.4634	3.1492	1.0937	1.0937	3.1492	2.4634
C4	1.5428	2.1282	2.1282		1.5428	2.3681	2.3681	3.1492	2.4634	2.4634	3.1492	1.0937	1.0937
C5	1.8659	1.5428	1.5428	1.5428		2.9574	1.0915	2.2556	2.2556	2.2556	2.2556	2.2556	2.2556
H6	1.0915	2.3681	2.3681	2.3681	2.9574		4.0489	2.8837	2.8837	2.8837	2.8837	2.8837	2.8837
H7	2.9574	2.3681	2.3681	2.3681	1.0915	4.0489		2.8837	2.8837	2.8837	2.8837	2.8837	2.8837
H8	2.2556	1.0937	2.4634	3.1492	2.2556	2.8837	2.8837		1.8086	3.5570	2.2893	3.5570	4.0979
H9	2.2556	1.0937	3.1492	2.4634	2.2556	2.8837	2.8837	1.8086		4.0979	3.5570	2.2893	3.5570
H10	2.2556	3.1492	1.0937	2.4634	2.2556	2.8837	2.8837	3.5570	4.0979		1.8086	3.5570	2.2893
H11	2.2556	2.4634	1.0937	3.1492	2.2556	2.8837	2.8837	2.2893	3.5570	1.8086		4.0979	3.5570
H12	2.2556	2.4634	3.1492	1.0937	2.2556	2.8837	2.8837	3.5570	2.2893	3.5570	4.0979		1.8086
H13	2.2556	3.1492	2.4634	1.0937	2.2556	2.8837	2.8837	4.0979	3.5570	2.2893	3.5570	1.8086

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	74.419	C1	C2	H8	116.612
C1	C2	H9	116.612	C1	C3	C5	74.419
C1	C3	H10	116.612	C1	C3	H11	116.612
C1	C4	C5	74.419	C1	C4	H12	116.612
C1	C4	H13	116.612	C2	C1	C3	87.217
C2	C1	C4	87.217	C2	C1	H6	127.210
C2	C5	C3	87.217	C2	C5	C4	87.217
C2	C5	H7	127.210	C3	C1	C4	87.217
C3	C1	H6	127.210	C3	C5	C4	87.217
C3	C5	H7	127.210	C4	C1	H6	127.210
C4	C5	H7	127.210	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	111.551
H10	C3	H11	111.551	H12	C4	H13	111.551

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

using model chemistry: B1B95/6-31G*

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	-0.115
2	C	-0.316
3	C	-0.316
4	C	-0.316
5	C	-0.115
6	H	0.137
7	H	0.137
8	H	0.151
9	H	0.151
10	H	0.151
11	H	0.151
12	H	0.151
13	H	0.151

<r²>	90.721
(<r²>)^1/2	9.525

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

using model chemistry: B1B95/6-31G*

States and conformations

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