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	hartrees
Energy at 0K	-195.008129
Energy at 298.15K
HF Energy	-195.008129
Nuclear repulsion energy	178.658272

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3034	3003	0.00
2	A₁'	2981	2950	0.00
3	A₁'	1498	1482	0.00
4	A₁'	1106	1094	0.00
5	A₁'	877	868	0.00
6	A₁"	967	957	0.00
7	A₂'	3046	3015	0.00
8	A₂'	929	920	0.00
9	A₂"	3028	2997	133.68
10	A₂"	1210	1198	27.15
11	A₂"	843	835	3.09
12	E'	3050	3019	59.58
12	E'	3050	3019	59.58
13	E'	2978	2948	76.58
13	E'	2978	2948	76.58
14	E'	1443	1428	0.09
14	E'	1443	1428	0.09
15	E'	1224	1212	1.48
15	E'	1224	1212	1.48
16	E'	1081	1070	0.35
16	E'	1081	1070	0.35
17	E'	896	886	0.19
17	E'	896	886	0.19
18	E'	519	514	0.24
18	E'	519	514	0.24
19	E"	1162	1150	0.00
19	E"	1162	1150	0.00
20	E"	1106	1094	0.00
20	E"	1106	1094	0.00
21	E"	990	980	0.00
21	E"	990	980	0.00
22	E"	779	771	0.00
22	E"	779	771	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.941
C2	0.000	1.243	0.000
C3	1.076	-0.621	0.000
C4	-1.076	-0.621	0.000
C5	0.000	0.000	-0.941
H6	0.000	0.000	2.041
H7	0.000	0.000	-2.041
H8	0.912	1.862	0.000
H9	-0.912	1.862	0.000
H10	1.156	-1.721	0.000
H11	2.068	-0.141	0.000
H12	-2.068	-0.141	0.000
H13	-1.156	-1.721	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5590	1.5590	1.5590	1.8820	1.0999	2.9819	2.2768	2.2768	2.2768	2.2768	2.2768	2.2768
C2	1.5590		2.1529	2.1529	1.5590	2.3896	2.3896	1.1022	1.1022	3.1814	2.4887	2.4887	3.1814
C3	1.5590	2.1529		2.1529	1.5590	2.3896	2.3896	2.4887	3.1814	1.1022	1.1022	3.1814	2.4887
C4	1.5590	2.1529	2.1529		1.5590	2.3896	2.3896	3.1814	2.4887	2.4887	3.1814	1.1022	1.1022
C5	1.8820	1.5590	1.5590	1.5590		2.9819	1.0999	2.2768	2.2768	2.2768	2.2768	2.2768	2.2768
H6	1.0999	2.3896	2.3896	2.3896	2.9819		4.0818	2.9092	2.9092	2.9092	2.9092	2.9092	2.9092
H7	2.9819	2.3896	2.3896	2.3896	1.0999	4.0818		2.9092	2.9092	2.9092	2.9092	2.9092	2.9092
H8	2.2768	1.1022	2.4887	3.1814	2.2768	2.9092	2.9092		1.8243	3.5909	2.3125	3.5909	4.1368
H9	2.2768	1.1022	3.1814	2.4887	2.2768	2.9092	2.9092	1.8243		4.1368	3.5909	2.3125	3.5909
H10	2.2768	3.1814	1.1022	2.4887	2.2768	2.9092	2.9092	3.5909	4.1368		1.8243	3.5909	2.3125
H11	2.2768	2.4887	1.1022	3.1814	2.2768	2.9092	2.9092	2.3125	3.5909	1.8243		4.1368	3.5909
H12	2.2768	2.4887	3.1814	1.1022	2.2768	2.9092	2.9092	3.5909	2.3125	3.5909	4.1368		1.8243
H13	2.2768	3.1814	2.4887	1.1022	2.2768	2.9092	2.9092	4.1368	3.5909	2.3125	3.5909	1.8243

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	74.256	C1	C2	H8	116.589
C1	C2	H9	116.589	C1	C3	C5	74.256
C1	C3	H10	116.589	C1	C3	H11	116.589
C1	C4	C5	74.256	C1	C4	H12	116.589
C1	C4	H13	116.589	C2	C1	C3	87.335
C2	C1	C4	87.335	C2	C1	H6	127.128
C2	C5	C3	87.335	C2	C5	C4	87.335
C2	C5	H7	127.128	C3	C1	C4	87.335
C3	C1	H6	127.128	C3	C5	C4	87.335
C3	C5	H7	127.128	C4	C1	H6	127.128
C4	C5	H7	127.128	C5	C2	H8	116.589
C5	C2	H9	116.589	C5	C3	H10	116.589
C5	C3	H11	116.589	C5	C4	H12	116.589
C5	C4	H13	116.589	H8	C2	H9	111.697
H10	C3	H11	111.697	H12	C4	H13	111.697

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

using model chemistry: PBEPBE/6-31G(2df,p)

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	-0.039
2	C	-0.218
3	C	-0.218
4	C	-0.218
5	C	-0.039
6	H	0.074
7	H	0.074
8	H	0.098
9	H	0.098
10	H	0.098
11	H	0.098
12	H	0.098
13	H	0.098

<r²>	92.277
(<r²>)^1/2	9.606

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

using model chemistry: PBEPBE/6-31G(2df,p)

States and conformations

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