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	hartrees
Energy at 0K	-195.330204
Energy at 298.15K
HF Energy	-195.330204
Nuclear repulsion energy	179.505222

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3089	2989	0.00
2	A₁'	3041	2943	0.00
3	A₁'	1553	1503	0.00
4	A₁'	1118	1082	0.00
5	A₁'	906	877	0.00
6	A₁"	1004	971	0.00
7	A₂'	3094	2994	0.00
8	A₂'	968	937	0.00
9	A₂"	3084	2984	136.83
10	A₂"	1251	1210	39.64
11	A₂"	844	816	3.45
12	E'	3099	2998	71.66
12	E'	3099	2998	71.66
13	E'	3036	2937	83.32
13	E'	3036	2937	83.32
14	E'	1503	1454	0.48
14	E'	1503	1454	0.48
15	E'	1257	1216	2.09
15	E'	1257	1216	2.09
16	E'	1116	1079	0.28
16	E'	1116	1079	0.28
17	E'	897	868	0.41
17	E'	897	868	0.41
18	E'	541	523	0.20
18	E'	541	523	0.20
19	E"	1215	1175	0.00
19	E"	1215	1175	0.00
20	E"	1143	1106	0.00
20	E"	1143	1106	0.00
21	E"	1028	995	0.00
21	E"	1028	995	0.00
22	E"	773	748	0.00
22	E"	773	748	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.938
C2	0.000	1.239	0.000
C3	1.073	-0.620	0.000
C4	-1.073	-0.620	0.000
C5	0.000	0.000	-0.938
H6	0.000	0.000	2.027
H7	0.000	0.000	-2.027
H8	0.902	1.852	0.000
H9	-0.902	1.852	0.000
H10	1.153	-1.707	0.000
H11	2.055	-0.145	0.000
H12	-2.055	-0.145	0.000
H13	-1.153	-1.707	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5543	1.5543	1.5543	1.8764	1.0886	2.9650	2.2634	2.2634	2.2634	2.2634	2.2634	2.2634
C2	1.5543		2.1464	2.1464	1.5543	2.3756	2.3756	1.0901	1.0901	3.1636	2.4775	2.4775	3.1636
C3	1.5543	2.1464		2.1464	1.5543	2.3756	2.3756	2.4775	3.1636	1.0901	1.0901	3.1636	2.4775
C4	1.5543	2.1464	2.1464		1.5543	2.3756	2.3756	3.1636	2.4775	2.4775	3.1636	1.0901	1.0901
C5	1.8764	1.5543	1.5543	1.5543		2.9650	1.0886	2.2634	2.2634	2.2634	2.2634	2.2634	2.2634
H6	1.0886	2.3756	2.3756	2.3756	2.9650		4.0537	2.8898	2.8898	2.8898	2.8898	2.8898	2.8898
H7	2.9650	2.3756	2.3756	2.3756	1.0886	4.0537		2.8898	2.8898	2.8898	2.8898	2.8898	2.8898
H8	2.2634	1.0901	2.4775	3.1636	2.2634	2.8898	2.8898		1.8032	3.5676	2.3061	3.5676	4.1093
H9	2.2634	1.0901	3.1636	2.4775	2.2634	2.8898	2.8898	1.8032		4.1093	3.5676	2.3061	3.5676
H10	2.2634	3.1636	1.0901	2.4775	2.2634	2.8898	2.8898	3.5676	4.1093		1.8032	3.5676	2.3061
H11	2.2634	2.4775	1.0901	3.1636	2.2634	2.8898	2.8898	2.3061	3.5676	1.8032		4.1093	3.5676
H12	2.2634	2.4775	3.1636	1.0901	2.2634	2.8898	2.8898	3.5676	2.3061	3.5676	4.1093		1.8032
H13	2.2634	3.1636	2.4775	1.0901	2.2634	2.8898	2.8898	4.1093	3.5676	2.3061	3.5676	1.8032

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	74.258	C1	C2	H8	116.625
C1	C2	H9	116.625	C1	C3	C5	74.258
C1	C3	H10	116.625	C1	C3	H11	116.625
C1	C4	C5	74.258	C1	C4	H12	116.625
C1	C4	H13	116.625	C2	C1	C3	87.333
C2	C1	C4	87.333	C2	C1	H6	127.129
C2	C5	C3	87.333	C2	C5	C4	87.333
C2	C5	H7	127.129	C3	C1	C4	87.333
C3	C1	H6	127.129	C3	C5	C4	87.333
C3	C5	H7	127.129	C4	C1	H6	127.129
C4	C5	H7	127.129	C5	C2	H8	116.625
C5	C2	H9	116.625	C5	C3	H10	116.625
C5	C3	H11	116.625	C5	C4	H12	116.625
C5	C4	H13	116.625	H8	C2	H9	111.597
H10	C3	H11	111.597	H12	C4	H13	111.597

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

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	-0.549
3	C	-0.549
4	C	-0.549
5	C	-0.128
6	H	0.472
7	H	0.472
8	H	0.160
9	H	0.160
10	H	0.160
11	H	0.160
12	H	0.160
13	H	0.160

<r²>	92.080
(<r²>)^1/2	9.596

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

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