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	hartrees
Energy at 0K	-195.029005
Energy at 298.15K
HF Energy	-195.029005
Nuclear repulsion energy	179.962114

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3142	2986	0.00
2	A₁'	3082	2929	0.00
3	A₁'	1578	1500	0.00
4	A₁'	1156	1098	0.00
5	A₁'	916	870	0.00
6	A₁"	1012	962	0.00
7	A₂'	3143	2987	0.00
8	A₂'	980	931	0.00
9	A₂"	3137	2981	128.92
10	A₂"	1281	1217	37.01
11	A₂"	883	839	5.43
12	E'	3148	2991	64.66
12	E'	3148	2991	64.65
13	E'	3079	2926	74.57
13	E'	3079	2926	74.57
14	E'	1524	1448	0.14
14	E'	1524	1448	0.14
15	E'	1288	1224	1.95
15	E'	1288	1224	1.95
16	E'	1132	1075	0.29
16	E'	1132	1075	0.29
17	E'	935	888	0.50
17	E'	935	888	0.50
18	E'	547	520	0.28
18	E'	547	520	0.28
19	E"	1226	1165	0.00
19	E"	1226	1165	0.00
20	E"	1167	1109	0.00
20	E"	1167	1109	0.00
21	E"	1038	987	0.00
21	E"	1038	987	0.00
22	E"	822	782	0.00
22	E"	822	782	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.935
C2	0.000	1.232	0.000
C3	1.067	-0.616	0.000
C4	-1.067	-0.616	0.000
C5	0.000	0.000	-0.935
H6	0.000	0.000	2.029
H7	0.000	0.000	-2.029
H8	0.906	1.849	0.000
H9	-0.906	1.849	0.000
H10	1.149	-1.709	0.000
H11	2.055	-0.140	0.000
H12	-2.055	-0.140	0.000
H13	-1.149	-1.709	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5469	1.5469	1.5469	1.8700	1.0940	2.9640	2.2617	2.2617	2.2617	2.2617	2.2617	2.2617
C2	1.5469		2.1346	2.1346	1.5469	2.3739	2.3739	1.0961	1.0961	3.1580	2.4709	2.4709	3.1580
C3	1.5469	2.1346		2.1346	1.5469	2.3739	2.3739	2.4709	3.1580	1.0961	1.0961	3.1580	2.4709
C4	1.5469	2.1346	2.1346		1.5469	2.3739	2.3739	3.1580	2.4709	2.4709	3.1580	1.0961	1.0961
C5	1.8700	1.5469	1.5469	1.5469		2.9640	1.0940	2.2617	2.2617	2.2617	2.2617	2.2617	2.2617
H6	1.0940	2.3739	2.3739	2.3739	2.9640		4.0580	2.8910	2.8910	2.8910	2.8910	2.8910	2.8910
H7	2.9640	2.3739	2.3739	2.3739	1.0940	4.0580		2.8910	2.8910	2.8910	2.8910	2.8910	2.8910
H8	2.2617	1.0961	2.4709	3.1580	2.2617	2.8910	2.8910		1.8118	3.5670	2.2975	3.5670	4.1092
H9	2.2617	1.0961	3.1580	2.4709	2.2617	2.8910	2.8910	1.8118		4.1092	3.5670	2.2975	3.5670
H10	2.2617	3.1580	1.0961	2.4709	2.2617	2.8910	2.8910	3.5670	4.1092		1.8118	3.5670	2.2975
H11	2.2617	2.4709	1.0961	3.1580	2.2617	2.8910	2.8910	2.2975	3.5670	1.8118		4.1092	3.5670
H12	2.2617	2.4709	3.1580	1.0961	2.2617	2.8910	2.8910	3.5670	2.2975	3.5670	4.1092		1.8118
H13	2.2617	3.1580	2.4709	1.0961	2.2617	2.8910	2.8910	4.1092	3.5670	2.2975	3.5670	1.8118

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	74.375	C1	C2	H8	116.648
C1	C2	H9	116.648	C1	C3	C5	74.375
C1	C3	H10	116.648	C1	C3	H11	116.648
C1	C4	C5	74.375	C1	C4	H12	116.648
C1	C4	H13	116.648	C2	C1	C3	87.249
C2	C1	C4	87.249	C2	C1	H6	127.188
C2	C5	C3	87.249	C2	C5	C4	87.249
C2	C5	H7	127.188	C3	C1	C4	87.249
C3	C1	H6	127.188	C3	C5	C4	87.249
C3	C5	H7	127.188	C4	C1	H6	127.188
C4	C5	H7	127.188	C5	C2	H8	116.648
C5	C2	H9	116.648	C5	C3	H10	116.648
C5	C3	H11	116.648	C5	C4	H12	116.648
C5	C4	H13	116.648	H8	C2	H9	111.476
H10	C3	H11	111.476	H12	C4	H13	111.476

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

using model chemistry: PBE1PBE/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	-0.332
3	C	-0.332
4	C	-0.332
5	C	-0.128
6	H	0.147
7	H	0.147
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>	91.148
(<r²>)^1/2	9.547

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

using model chemistry: PBE1PBE/6-31G*

States and conformations

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