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	hartrees
Energy at 0K	-194.941586
Energy at 298.15K
HF Energy	-194.941586
Nuclear repulsion energy	177.129514

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3090	3047	0.00
2	A₁'	3008	2967	0.00
3	A₁'	1531	1510	0.00
4	A₁'	1113	1098	0.00
5	A₁'	897	884	0.00
6	A₁"	981	968	0.00
7	A₂'	3076	3034	0.00
8	A₂'	953	940	0.00
9	A₂"	3079	3036	123.90
10	A₂"	1222	1205	39.00
11	A₂"	827	816	4.39
12	E'	3084	3041	65.63
12	E'	3084	3041	65.62
13	E'	3004	2963	72.11
13	E'	3004	2963	72.12
14	E'	1486	1465	0.84
14	E'	1486	1465	0.84
15	E'	1224	1207	2.52
15	E'	1224	1207	2.52
16	E'	1093	1078	0.08
16	E'	1093	1078	0.08
17	E'	886	873	1.20
17	E'	886	873	1.20
18	E'	532	525	0.22
18	E'	532	525	0.22
19	E"	1203	1186	0.00
19	E"	1203	1186	0.00
20	E"	1121	1105	0.00
20	E"	1121	1105	0.00
21	E"	1017	1003	0.00
21	E"	1017	1003	0.00
22	E"	762	752	0.00
22	E"	762	752	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.954
C2	0.000	1.256	0.000
C3	1.087	-0.628	0.000
C4	-1.087	-0.628	0.000
C5	0.000	0.000	-0.954
H6	0.000	0.000	2.052
H7	0.000	0.000	-2.052
H8	0.913	1.873	0.000
H9	-0.913	1.873	0.000
H10	1.165	-1.728	0.000
H11	2.079	-0.145	0.000
H12	-2.079	-0.145	0.000
H13	-1.165	-1.728	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5768	1.5768	1.5768	1.9076	1.0982	3.0057	2.2918	2.2918	2.2918	2.2918	2.2918	2.2918
C2	1.5768		2.1749	2.1749	1.5768	2.4057	2.4057	1.1026	1.1026	3.2028	2.5069	2.5069	3.2028
C3	1.5768	2.1749		2.1749	1.5768	2.4057	2.4057	2.5069	3.2028	1.1026	1.1026	3.2028	2.5070
C4	1.5768	2.1749	2.1749		1.5768	2.4057	2.4057	3.2028	2.5069	2.5070	3.2028	1.1026	1.1026
C5	1.9076	1.5768	1.5768	1.5768		3.0057	1.0982	2.2918	2.2918	2.2918	2.2918	2.2918	2.2918
H6	1.0982	2.4057	2.4057	2.4057	3.0057		4.1039	2.9246	2.9246	2.9246	2.9246	2.9246	2.9246
H7	3.0057	2.4057	2.4057	2.4057	1.0982	4.1039		2.9246	2.9246	2.9246	2.9246	2.9246	2.9246
H8	2.2918	1.1026	2.5069	3.2028	2.2918	2.9246	2.9246		1.8269	3.6095	2.3308	3.6095	4.1577
H9	2.2918	1.1026	3.2028	2.5069	2.2918	2.9246	2.9246	1.8269		4.1577	3.6095	2.3308	3.6095
H10	2.2918	3.2028	1.1026	2.5070	2.2918	2.9246	2.9246	3.6095	4.1577		1.8269	3.6095	2.3308
H11	2.2918	2.5069	1.1026	3.2028	2.2918	2.9246	2.9246	2.3308	3.6095	1.8269		4.1577	3.6095
H12	2.2918	2.5069	3.2028	1.1026	2.2918	2.9246	2.9246	3.6095	2.3308	3.6095	4.1577		1.8269
H13	2.2918	3.2028	2.5070	1.1026	2.2918	2.9246	2.9246	4.1577	3.6095	2.3308	3.6095	1.8269

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	74.440	C1	C2	H8	116.483
C1	C2	H9	116.483	C1	C3	C5	74.440
C1	C3	H10	116.483	C1	C3	H11	116.483
C1	C4	C5	74.440	C1	C4	H12	116.483
C1	C4	H13	116.483	C2	C1	C3	87.202
C2	C1	C4	87.202	C2	C1	H6	127.220
C2	C5	C3	87.202	C2	C5	C4	87.202
C2	C5	H7	127.220	C3	C1	C4	87.202
C3	C1	H6	127.220	C3	C5	C4	87.202
C3	C5	H7	127.220	C4	C1	H6	127.220
C4	C5	H7	127.220	C5	C2	H8	116.483
C5	C2	H9	116.483	C5	C3	H10	116.483
C5	C3	H11	116.483	C5	C4	H12	116.483
C5	C4	H13	116.483	H8	C2	H9	111.889
H10	C3	H11	111.889	H12	C4	H13	111.889

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

using model chemistry: PBEPBE/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	-0.222
2	C	-0.207
3	C	-0.207
4	C	-0.207
5	C	-0.222
6	H	0.118
7	H	0.118
8	H	0.138
9	H	0.138
10	H	0.138
11	H	0.138
12	H	0.138
13	H	0.138

<r²>	93.590
(<r²>)^1/2	9.674

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

using model chemistry: PBEPBE/6-31G

States and conformations

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