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	hartrees
Energy at 0K	-195.176064
Energy at 298.15K
HF Energy	-195.176064
Nuclear repulsion energy	180.086910

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3148	2991	0.00
2	A₁'	3091	2938	0.00
3	A₁'	1569	1492	0.00
4	A₁'	1150	1093	0.00
5	A₁'	903	858	0.00
6	A₁"	1012	962	0.00
7	A₂'	3155	2998	0.00
8	A₂'	978	929	0.00
9	A₂"	3143	2987	120.26
10	A₂"	1277	1213	34.68
11	A₂"	884	840	4.34
12	E'	3159	3002	60.87
12	E'	3159	3002	60.80
13	E'	3086	2933	68.30
13	E'	3086	2933	68.30
14	E'	1514	1439	0.04
14	E'	1514	1439	0.04
15	E'	1292	1228	1.74
15	E'	1292	1228	1.72
16	E'	1125	1069	0.59
16	E'	1125	1069	0.61
17	E'	942	896	0.26
17	E'	942	896	0.25
18	E'	551	523	0.22
18	E'	550	523	0.21
19	E"	1224	1163	0.00
19	E"	1224	1163	0.00
20	E"	1163	1105	0.00
20	E"	1163	1105	0.00
21	E"	1041	989	0.00
21	E"	1041	989	0.00
22	E"	828	787	0.00
22	E"	828	787	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.932
C2	0.000	1.234	0.000
C3	1.069	-0.617	0.000
C4	-1.069	-0.617	0.000
C5	0.000	0.000	-0.932
H6	0.000	0.000	2.023
H7	0.000	0.000	-2.023
H8	0.906	1.847	0.000
H9	-0.906	1.847	0.000
H10	1.147	-1.708	0.000
H11	2.052	-0.139	0.000
H12	-2.052	-0.139	0.000
H13	-1.147	-1.708	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5466	1.5466	1.5466	1.8638	1.0914	2.9552	2.2583	2.2583	2.2583	2.2583	2.2583	2.2583
C2	1.5466		2.1378	2.1378	1.5466	2.3701	2.3701	1.0935	1.0935	3.1576	2.4694	2.4694	3.1576
C3	1.5466	2.1378		2.1378	1.5466	2.3701	2.3701	2.4694	3.1576	1.0935	1.0935	3.1576	2.4694
C4	1.5466	2.1378	2.1378		1.5466	2.3701	2.3701	3.1576	2.4694	2.4694	3.1576	1.0935	1.0935
C5	1.8638	1.5466	1.5466	1.5466		2.9552	1.0914	2.2583	2.2583	2.2583	2.2583	2.2583	2.2583
H6	1.0914	2.3701	2.3701	2.3701	2.9552		4.0466	2.8853	2.8853	2.8853	2.8853	2.8853	2.8853
H7	2.9552	2.3701	2.3701	2.3701	1.0914	4.0466		2.8853	2.8853	2.8853	2.8853	2.8853	2.8853
H8	2.2583	1.0935	2.4694	3.1576	2.2583	2.8853	2.8853		1.8115	3.5629	2.2931	3.5629	4.1046
H9	2.2583	1.0935	3.1576	2.4694	2.2583	2.8853	2.8853	1.8115		4.1046	3.5629	2.2931	3.5629
H10	2.2583	3.1576	1.0935	2.4694	2.2583	2.8853	2.8853	3.5629	4.1046		1.8115	3.5629	2.2931
H11	2.2583	2.4694	1.0935	3.1576	2.2583	2.8853	2.8853	2.2931	3.5629	1.8115		4.1046	3.5629
H12	2.2583	2.4694	3.1576	1.0935	2.2583	2.8853	2.8853	3.5629	2.2931	3.5629	4.1046		1.8115
H13	2.2583	3.1576	2.4694	1.0935	2.2583	2.8853	2.8853	4.1046	3.5629	2.2931	3.5629	1.8115

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	74.106	C1	C2	H8	116.559
C1	C2	H9	116.559	C1	C3	C5	74.106
C1	C3	H10	116.559	C1	C3	H11	116.559
C1	C4	C5	74.106	C1	C4	H12	116.559
C1	C4	H13	116.559	C2	C1	C3	87.444
C2	C1	C4	87.444	C2	C1	H6	127.053
C2	C5	C3	87.444	C2	C5	C4	87.444
C2	C5	H7	127.053	C3	C1	C4	87.444
C3	C1	H6	127.053	C3	C5	C4	87.444
C3	C5	H7	127.053	C4	C1	H6	127.053
C4	C5	H7	127.053	C5	C2	H8	116.559
C5	C2	H9	116.559	C5	C3	H10	116.559
C5	C3	H11	116.559	C5	C4	H12	116.559
C5	C4	H13	116.559	H8	C2	H9	111.854
H10	C3	H11	111.854	H12	C4	H13	111.854

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

using model chemistry: M06-2X/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	-0.128
2	C	-0.193
3	C	-0.193
4	C	-0.193
5	C	-0.128
6	H	0.098
7	H	0.098
8	H	0.106
9	H	0.106
10	H	0.106
11	H	0.106
12	H	0.106
13	H	0.106

<r²>	91.204
(<r²>)^1/2	9.550

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

using model chemistry: M06-2X/6-31G**

States and conformations

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