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	hartrees
Energy at 0K	-195.210729
Energy at 298.15K
HF Energy	-195.210729
Nuclear repulsion energy	178.084398

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3009	3000	0.00
2	A₁'	2968	2959	0.00
3	A₁'	1513	1509	0.00
4	A₁'	1079	1075	0.00
5	A₁'	878	876	0.00
6	A₁"	973	970	0.00
7	A₂'	3018	3009	0.00
8	A₂'	944	941	0.00
9	A₂"	3003	2994	153.25
10	A₂"	1205	1201	34.20
11	A₂"	807	805	2.71
12	E'	3023	3014	76.99
12	E'	3023	3014	76.98
13	E'	2963	2954	88.38
13	E'	2963	2954	88.38
14	E'	1465	1461	0.13
14	E'	1465	1461	0.13
15	E'	1212	1209	1.62
15	E'	1212	1209	1.62
16	E'	1085	1082	0.24
16	E'	1085	1082	0.24
17	E'	859	856	0.29
17	E'	859	856	0.29
18	E'	527	525	0.18
18	E'	527	525	0.18
19	E"	1175	1171	0.00
19	E"	1175	1171	0.00
20	E"	1102	1099	0.00
20	E"	1102	1099	0.00
21	E"	996	993	0.00
21	E"	996	993	0.00
22	E"	732	729	0.00
22	E"	732	729	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.946
C2	0.000	1.250	0.000
C3	1.083	-0.625	0.000
C4	-1.083	-0.625	0.000
C5	0.000	0.000	-0.946
H6	0.000	0.000	2.041
H7	0.000	0.000	-2.041
H8	0.907	1.866	0.000
H9	-0.907	1.866	0.000
H10	1.163	-1.719	0.000
H11	2.070	-0.148	0.000
H12	-2.070	-0.148	0.000
H13	-1.163	-1.719	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5676	1.5676	1.5676	1.8919	1.0953	2.9871	2.2805	2.2805	2.2805	2.2805	2.2805	2.2805
C2	1.5676		2.1651	2.1651	1.5676	2.3936	2.3936	1.0965	1.0965	3.1882	2.4976	2.4976	3.1882
C3	1.5676	2.1651		2.1651	1.5676	2.3936	2.3936	2.4976	3.1882	1.0965	1.0965	3.1882	2.4976
C4	1.5676	2.1651	2.1651		1.5676	2.3936	2.3936	3.1882	2.4976	2.4976	3.1882	1.0965	1.0965
C5	1.8919	1.5676	1.5676	1.5676		2.9871	1.0953	2.2805	2.2805	2.2805	2.2805	2.2805	2.2805
H6	1.0953	2.3936	2.3936	2.3936	2.9871		4.0824	2.9107	2.9107	2.9107	2.9107	2.9107	2.9107
H7	2.9871	2.3936	2.3936	2.3936	1.0953	4.0824		2.9107	2.9107	2.9107	2.9107	2.9107	2.9107
H8	2.2805	1.0965	2.4976	3.1882	2.2805	2.9107	2.9107		1.8137	3.5940	2.3258	3.5940	4.1395
H9	2.2805	1.0965	3.1882	2.4976	2.2805	2.9107	2.9107	1.8137		4.1395	3.5940	2.3258	3.5940
H10	2.2805	3.1882	1.0965	2.4976	2.2805	2.9107	2.9107	3.5940	4.1395		1.8137	3.5940	2.3258
H11	2.2805	2.4976	1.0965	3.1882	2.2805	2.9107	2.9107	2.3258	3.5940	1.8137		4.1395	3.5940
H12	2.2805	2.4976	3.1882	1.0965	2.2805	2.9107	2.9107	3.5940	2.3258	3.5940	4.1395		1.8137
H13	2.2805	3.1882	2.4976	1.0965	2.2805	2.9107	2.9107	4.1395	3.5940	2.3258	3.5940	1.8137

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	74.231	C1	C2	H8	116.631
C1	C2	H9	116.631	C1	C3	C5	74.231
C1	C3	H10	116.631	C1	C3	H11	116.631
C1	C4	C5	74.231	C1	C4	H12	116.631
C1	C4	H13	116.631	C2	C1	C3	87.353
C2	C1	C4	87.353	C2	C1	H6	127.115
C2	C5	C3	87.353	C2	C5	C4	87.353
C2	C5	H7	127.115	C3	C1	C4	87.353
C3	C1	H6	127.115	C3	C5	C4	87.353
C3	C5	H7	127.115	C4	C1	H6	127.115
C4	C5	H7	127.115	C5	C2	H8	116.631
C5	C2	H9	116.631	C5	C3	H10	116.631
C5	C3	H11	116.631	C5	C4	H12	116.631
C5	C4	H13	116.631	H8	C2	H9	111.595
H10	C3	H11	111.595	H12	C4	H13	111.595

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

using model chemistry: BLYP/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	-0.022
2	C	-0.122
3	C	-0.122
4	C	-0.122
5	C	-0.022
6	H	0.049
7	H	0.049
8	H	0.052
9	H	0.052
10	H	0.052
11	H	0.052
12	H	0.052
13	H	0.052

<r²>	93.395
(<r²>)^1/2	9.664

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

using model chemistry: BLYP/cc-pVTZ

States and conformations

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