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	hartrees
Energy at 0K	-195.053961
Energy at 298.15K
HF Energy	-195.053961
Nuclear repulsion energy	178.930431

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3016	2992	0.00
2	A₁'	2968	2944	0.00
3	A₁'	1495	1483	0.00
4	A₁'	1102	1093	0.00
5	A₁'	875	868	0.00
6	A₁"	969	961	0.00
7	A₂'	3028	3004	0.00
8	A₂'	934	927	0.00
9	A₂"	3011	2987	142.36
10	A₂"	1202	1192	43.87
11	A₂"	836	829	3.79
12	E'	3032	3008	67.42
12	E'	3032	3008	67.42
13	E'	2965	2941	84.73
13	E'	2965	2941	84.73
14	E'	1443	1431	0.82
14	E'	1443	1431	0.82
15	E'	1215	1205	3.24
15	E'	1215	1205	3.24
16	E'	1078	1070	0.23
16	E'	1078	1070	0.23
17	E'	887	880	0.34
17	E'	887	880	0.34
18	E'	521	516	0.17
18	E'	521	516	0.17
19	E"	1167	1157	0.00
19	E"	1167	1157	0.00
20	E"	1099	1090	0.00
20	E"	1099	1090	0.00
21	E"	989	981	0.00
21	E"	989	981	0.00
22	E"	770	764	0.00
22	E"	770	764	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.940
C2	0.000	1.242	0.000
C3	1.075	-0.621	0.000
C4	-1.075	-0.621	0.000
C5	0.000	0.000	-0.940
H6	0.000	0.000	2.038
H7	0.000	0.000	-2.038
H8	0.910	1.858	0.000
H9	-0.910	1.858	0.000
H10	1.154	-1.717	0.000
H11	2.064	-0.141	0.000
H12	-2.064	-0.141	0.000
H13	-1.154	-1.717	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5570	1.5570	1.5570	1.8791	1.0984	2.9774	2.2724	2.2724	2.2724	2.2724	2.2724	2.2724
C2	1.5570		2.1504	2.1504	1.5570	2.3863	2.3863	1.0995	1.0995	3.1761	2.4843	2.4843	3.1761
C3	1.5570	2.1504		2.1504	1.5570	2.3863	2.3863	2.4843	3.1761	1.0995	1.0995	3.1761	2.4843
C4	1.5570	2.1504	2.1504		1.5570	2.3863	2.3863	3.1761	2.4843	2.4843	3.1761	1.0995	1.0995
C5	1.8791	1.5570	1.5570	1.5570		2.9774	1.0984	2.2724	2.2724	2.2724	2.2724	2.2724	2.2724
H6	1.0984	2.3863	2.3863	2.3863	2.9774		4.0758	2.9042	2.9042	2.9042	2.9042	2.9042	2.9042
H7	2.9774	2.3863	2.3863	2.3863	1.0984	4.0758		2.9042	2.9042	2.9042	2.9042	2.9042	2.9042
H8	2.2724	1.0995	2.4843	3.1761	2.2724	2.9042	2.9042		1.8208	3.5838	2.3078	3.5838	4.1287
H9	2.2724	1.0995	3.1761	2.4843	2.2724	2.9042	2.9042	1.8208		4.1287	3.5838	2.3078	3.5838
H10	2.2724	3.1761	1.0995	2.4843	2.2724	2.9042	2.9042	3.5838	4.1287		1.8208	3.5838	2.3078
H11	2.2724	2.4843	1.0995	3.1761	2.2724	2.9042	2.9042	2.3078	3.5838	1.8208		4.1287	3.5838
H12	2.2724	2.4843	3.1761	1.0995	2.2724	2.9042	2.9042	3.5838	2.3078	3.5838	4.1287		1.8208
H13	2.2724	3.1761	2.4843	1.0995	2.2724	2.9042	2.9042	4.1287	3.5838	2.3078	3.5838	1.8208

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	74.233	C1	C2	H8	116.558
C1	C2	H9	116.558	C1	C3	C5	74.233
C1	C3	H10	116.558	C1	C3	H11	116.558
C1	C4	C5	74.233	C1	C4	H12	116.558
C1	C4	H13	116.558	C2	C1	C3	87.352
C2	C1	C4	87.352	C2	C1	H6	127.117
C2	C5	C3	87.352	C2	C5	C4	87.352
C2	C5	H7	127.117	C3	C1	C4	87.352
C3	C1	H6	127.117	C3	C5	C4	87.352
C3	C5	H7	127.117	C4	C1	H6	127.117
C4	C5	H7	127.117	C5	C2	H8	116.558
C5	C2	H9	116.558	C5	C3	H10	116.558
C5	C3	H11	116.558	C5	C4	H12	116.558
C5	C4	H13	116.558	H8	C2	H9	111.792
H10	C3	H11	111.792	H12	C4	H13	111.792

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

using model chemistry: PBEPBE/6-311+G(3df,2p)

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	0.208
2	C	-0.422
3	C	-0.422
4	C	-0.422
5	C	0.208
6	H	0.095
7	H	0.095
8	H	0.110
9	H	0.110
10	H	0.110
11	H	0.110
12	H	0.110
13	H	0.110

<r²>	92.566
(<r²>)^1/2	9.621

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

using model chemistry: PBEPBE/6-311+G(3df,2p)

States and conformations

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