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	hartrees
Energy at 0K	-33.013806
Energy at 298.15K
HF Energy	-33.013806
Nuclear repulsion energy	96.101802

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3136	3136	0.01
2	A₁'	3078	3078	0.00
3	A₁'	1574	1574	0.00
4	A₁'	1159	1159	0.00
5	A₁'	914	914	0.00
6	A₁"	1002	1002	0.00
7	A₂'	3133	3133	0.00
8	A₂'	946	946	0.00
9	A₂"	3126	3126	163.35
10	A₂"	1276	1276	39.84
11	A₂"	875	875	11.56
12	E'	3140	3140	101.33
12	E'	3140	3140	102.14
13	E'	3073	3073	122.61
13	E'	3073	3073	121.26
14	E'	1515	1515	0.23
14	E'	1515	1515	0.22
15	E'	1280	1280	1.03
15	E'	1280	1280	1.01
16	E'	1112	1112	0.00
16	E'	1112	1112	0.00
17	E'	920	920	1.70
17	E'	920	920	1.70
18	E'	541	541	0.42
18	E'	541	541	0.43
19	E"	1213	1213	0.00
19	E"	1213	1213	0.00
20	E"	1164	1164	0.00
20	E"	1164	1164	0.00
21	E"	1036	1036	0.00
21	E"	1036	1036	0.00
22	E"	818	818	0.00
22	E"	818	818	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.949
C2	0.000	1.246	0.000
C3	1.079	-0.623	0.000
C4	-1.079	-0.623	0.000
C5	0.000	0.000	-0.949
H6	0.000	0.000	2.047
H7	0.000	0.000	-2.047
H8	0.910	1.867	0.000
H9	-0.910	1.867	0.000
H10	1.162	-1.721	0.000
H11	2.072	-0.146	0.000
H12	-2.072	-0.146	0.000
H13	-1.162	-1.721	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5657	1.5657	1.5657	1.8974	1.0987	2.9961	2.2834	2.2834	2.2834	2.2833	2.2833	2.2834
C2	1.5657		2.1574	2.1574	1.5657	2.3965	2.3965	1.1018	1.1018	3.1864	2.4956	2.4956	3.1864
C3	1.5657	2.1574		2.1574	1.5657	2.3965	2.3965	2.4956	3.1864	1.1018	1.1018	3.1864	2.4956
C4	1.5657	2.1574	2.1574		1.5657	2.3965	2.3965	3.1864	2.4956	2.4956	3.1864	1.1018	1.1018
C5	1.8974	1.5657	1.5657	1.5657		2.9961	1.0987	2.2834	2.2834	2.2834	2.2833	2.2833	2.2834
H6	1.0987	2.3965	2.3965	2.3965	2.9961		4.0947	2.9164	2.9164	2.9164	2.9164	2.9164	2.9164
H7	2.9961	2.3965	2.3965	2.3965	1.0987	4.0947		2.9164	2.9164	2.9164	2.9164	2.9164	2.9164
H8	2.2834	1.1018	2.4956	3.1864	2.2834	2.9164	2.9164		1.8196	3.5974	2.3241	3.5974	4.1436
H9	2.2834	1.1018	3.1864	2.4956	2.2834	2.9164	2.9164	1.8196		4.1436	3.5974	2.3241	3.5974
H10	2.2834	3.1864	1.1018	2.4956	2.2834	2.9164	2.9164	3.5974	4.1436		1.8196	3.5974	2.3241
H11	2.2833	2.4956	1.1018	3.1864	2.2833	2.9164	2.9164	2.3241	3.5974	1.8196		4.1436	3.5974
H12	2.2833	2.4956	3.1864	1.1018	2.2833	2.9164	2.9164	3.5974	2.3241	3.5974	4.1436		1.8196
H13	2.2834	3.1864	2.4956	1.1018	2.2834	2.9164	2.9164	4.1436	3.5974	2.3241	3.5974	1.8196

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	74.591	C1	C2	H8	116.663
C1	C2	H9	116.663	C1	C3	C5	74.591
C1	C3	H10	116.663	C1	C3	H11	116.663
C1	C4	C5	74.591	C1	C4	H12	116.663
C1	C4	H13	116.663	C2	C1	C3	87.093
C2	C1	C4	87.093	C2	C1	H6	127.296
C2	C5	C3	87.093	C2	C5	C4	87.093
C2	C5	H7	127.296	C3	C1	C4	87.093
C3	C1	H6	127.296	C3	C5	C4	87.093
C3	C5	H7	127.296	C4	C1	H6	127.296
C4	C5	H7	127.296	C5	C2	H8	116.663
C5	C2	H9	116.663	C5	C3	H10	116.663
C5	C3	H11	116.663	C5	C4	H12	116.663
C5	C4	H13	116.663	H8	C2	H9	111.323
H10	C3	H11	111.323	H12	C4	H13	111.323

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

using model chemistry: wB97X-D/CEP-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	0.009
2	C	-0.494
3	C	-0.494
4	C	-0.494
5	C	0.009
6	H	0.246
7	H	0.246
8	H	0.162
9	H	0.162
10	H	0.162
11	H	0.162
12	H	0.162
13	H	0.162

<r²>	79.538
(<r²>)^1/2	8.918

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

using model chemistry: wB97X-D/CEP-31G*

States and conformations

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