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	hartrees
Energy at 0K	-195.267189
Energy at 298.15K
HF Energy	-195.267189
Nuclear repulsion energy	178.662326

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3090	2998	0.00
2	A₁'	3038	2947	0.00
3	A₁'	1523	1477	0.00
4	A₁'	1124	1091	0.00
5	A₁'	908	881	0.00
6	A₁"	985	956	0.00
7	A₂'	3099	3006	0.00
8	A₂'	948	920	0.00
9	A₂"	3084	2991	135.40
10	A₂"	1247	1210	26.50
11	A₂"	845	820	3.10
12	E'	3105	3012	70.61
12	E'	3105	3012	70.60
13	E'	3034	2943	76.74
13	E'	3034	2943	76.74
14	E'	1471	1427	0.10
14	E'	1471	1427	0.10
15	E'	1253	1216	1.24
15	E'	1253	1216	1.24
16	E'	1103	1070	0.43
16	E'	1103	1070	0.43
17	E'	898	871	0.29
17	E'	898	871	0.29
18	E'	536	520	0.33
18	E'	536	520	0.33
19	E"	1196	1160	0.00
19	E"	1196	1160	0.00
20	E"	1137	1102	0.00
20	E"	1137	1102	0.00
21	E"	1009	979	0.00
21	E"	1009	979	0.00
22	E"	779	756	0.00
22	E"	779	756	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.942
C2	0.000	1.242	0.000
C3	1.076	-0.621	0.000
C4	-1.076	-0.621	0.000
C5	0.000	0.000	-0.942
H6	0.000	0.000	2.043
H7	0.000	0.000	-2.043
H8	0.911	1.862	0.000
H9	-0.911	1.862	0.000
H10	1.157	-1.720	0.000
H11	2.068	-0.143	0.000
H12	-2.068	-0.143	0.000
H13	-1.157	-1.720	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5591	1.5591	1.5591	1.8846	1.1002	2.9848	2.2770	2.2770	2.2770	2.2770	2.2770	2.2770
C2	1.5591		2.1515	2.1515	1.5591	2.3906	2.3906	1.1016	1.1016	3.1799	2.4887	2.4887	3.1799
C3	1.5591	2.1515		2.1515	1.5591	2.3906	2.3906	2.4887	3.1799	1.1016	1.1016	3.1799	2.4887
C4	1.5591	2.1515	2.1515		1.5591	2.3906	2.3906	3.1799	2.4887	2.4887	3.1799	1.1016	1.1016
C5	1.8846	1.5591	1.5591	1.5591		2.9848	1.1002	2.2770	2.2770	2.2770	2.2770	2.2770	2.2770
H6	1.1002	2.3906	2.3906	2.3906	2.9848		4.0851	2.9101	2.9101	2.9101	2.9101	2.9101	2.9101
H7	2.9848	2.3906	2.3906	2.3906	1.1002	4.0851		2.9101	2.9101	2.9101	2.9101	2.9101	2.9101
H8	2.2770	1.1016	2.4887	3.1799	2.2770	2.9101	2.9101		1.8210	3.5902	2.3148	3.5902	4.1358
H9	2.2770	1.1016	3.1799	2.4887	2.2770	2.9101	2.9101	1.8210		4.1358	3.5902	2.3148	3.5902
H10	2.2770	3.1799	1.1016	2.4887	2.2770	2.9101	2.9101	3.5902	4.1358		1.8210	3.5902	2.3148
H11	2.2770	2.4887	1.1016	3.1799	2.2770	2.9101	2.9101	2.3148	3.5902	1.8210		4.1358	3.5902
H12	2.2770	2.4887	3.1799	1.1016	2.2770	2.9101	2.9101	3.5902	2.3148	3.5902	4.1358		1.8210
H13	2.2770	3.1799	2.4887	1.1016	2.2770	2.9101	2.9101	4.1358	3.5902	2.3148	3.5902	1.8210

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	74.369	C1	C2	H8	116.642
C1	C2	H9	116.642	C1	C3	C5	74.369
C1	C3	H10	116.642	C1	C3	H11	116.642
C1	C4	C5	74.369	C1	C4	H12	116.642
C1	C4	H13	116.642	C2	C1	C3	87.254
C2	C1	C4	87.254	C2	C1	H6	127.184
C2	C5	C3	87.254	C2	C5	C4	87.254
C2	C5	H7	127.184	C3	C1	C4	87.254
C3	C1	H6	127.184	C3	C5	C4	87.254
C3	C5	H7	127.184	C4	C1	H6	127.184
C4	C5	H7	127.184	C5	C2	H8	116.642
C5	C2	H9	116.642	C5	C3	H10	116.642
C5	C3	H11	116.642	C5	C4	H12	116.642
C5	C4	H13	116.642	H8	C2	H9	111.495
H10	C3	H11	111.495	H12	C4	H13	111.495

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

using model chemistry: B3LYPultrafine/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	-0.060
2	C	0.085
3	C	0.085
4	C	0.085
5	C	-0.060
6	H	-0.051
7	H	-0.051
8	H	-0.006
9	H	-0.006
10	H	-0.006
11	H	-0.006
12	H	-0.006
13	H	-0.006

<r²>	92.625
(<r²>)^1/2	9.624

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

using model chemistry: B3LYPultrafine/cc-pVDZ

States and conformations

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