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	hartrees
Energy at 0K	-195.088794
Energy at 298.15K
HF Energy	-195.088794
Nuclear repulsion energy	180.010061

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3114	2991	0.00
2	A₁'	3056	2935	0.00
3	A₁'	1549	1488	0.00
4	A₁'	1145	1099	0.00
5	A₁'	910	874	0.00
6	A₁"	1005	965	0.00
7	A₂'	3118	2995	0.00
8	A₂'	964	926	0.00
9	A₂"	3109	2986	136.92
10	A₂"	1261	1211	46.39
11	A₂"	873	838	6.82
12	E'	3123	2999	71.09
12	E'	3123	2999	71.09
13	E'	3052	2931	82.05
13	E'	3052	2931	82.04
14	E'	1494	1435	0.88
14	E'	1494	1435	0.88
15	E'	1271	1221	3.30
15	E'	1271	1221	3.30
16	E'	1116	1072	0.20
16	E'	1116	1072	0.20
17	E'	925	888	0.58
17	E'	925	888	0.58
18	E'	541	520	0.31
18	E'	541	520	0.31
19	E"	1213	1165	0.00
19	E"	1213	1165	0.00
20	E"	1151	1106	0.00
20	E"	1151	1106	0.00
21	E"	1029	988	0.00
21	E"	1029	988	0.00
22	E"	811	779	0.00
22	E"	811	779	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.935
C2	0.000	1.233	0.000
C3	1.068	-0.617	0.000
C4	-1.068	-0.617	0.000
C5	0.000	0.000	-0.935
H6	0.000	0.000	2.026
H7	0.000	0.000	-2.026
H8	0.905	1.847	0.000
H9	-0.905	1.847	0.000
H10	1.147	-1.708	0.000
H11	2.052	-0.140	0.000
H12	-2.052	-0.140	0.000
H13	-1.147	-1.708	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5474	1.5474	1.5474	1.8693	1.0918	2.9612	2.2595	2.2595	2.2595	2.2595	2.2595	2.2595
C2	1.5474		2.1360	2.1360	1.5474	2.3722	2.3722	1.0938	1.0938	3.1566	2.4692	2.4692	3.1566
C3	1.5474	2.1360		2.1360	1.5474	2.3722	2.3722	2.4692	3.1566	1.0938	1.0938	3.1566	2.4692
C4	1.5474	2.1360	2.1360		1.5474	2.3722	2.3722	3.1566	2.4692	2.4692	3.1566	1.0938	1.0938
C5	1.8693	1.5474	1.5474	1.5474		2.9612	1.0918	2.2595	2.2595	2.2595	2.2595	2.2595	2.2595
H6	1.0918	2.3722	2.3722	2.3722	2.9612		4.0530	2.8876	2.8876	2.8876	2.8876	2.8876	2.8876
H7	2.9612	2.3722	2.3722	2.3722	1.0918	4.0530		2.8876	2.8876	2.8876	2.8876	2.8876	2.8876
H8	2.2595	1.0938	2.4692	3.1566	2.2595	2.8876	2.8876		1.8105	3.5630	2.2942	3.5630	4.1047
H9	2.2595	1.0938	3.1566	2.4692	2.2595	2.8876	2.8876	1.8105		4.1047	3.5630	2.2942	3.5630
H10	2.2595	3.1566	1.0938	2.4692	2.2595	2.8876	2.8876	3.5630	4.1047		1.8105	3.5630	2.2942
H11	2.2595	2.4692	1.0938	3.1566	2.2595	2.8876	2.8876	2.2942	3.5630	1.8105		4.1047	3.5630
H12	2.2595	2.4692	3.1566	1.0938	2.2595	2.8876	2.8876	3.5630	2.2942	3.5630	4.1047		1.8105
H13	2.2595	3.1566	2.4692	1.0938	2.2595	2.8876	2.8876	4.1047	3.5630	2.2942	3.5630	1.8105

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	74.317	C1	C2	H8	116.574
C1	C2	H9	116.574	C1	C3	C5	74.317
C1	C3	H10	116.574	C1	C3	H11	116.574
C1	C4	C5	74.317	C1	C4	H12	116.574
C1	C4	H13	116.574	C2	C1	C3	87.291
C2	C1	C4	87.291	C2	C1	H6	127.158
C2	C5	C3	87.291	C2	C5	C4	87.291
C2	C5	H7	127.158	C3	C1	C4	87.291
C3	C1	H6	127.158	C3	C5	C4	87.291
C3	C5	H7	127.158	C4	C1	H6	127.158
C4	C5	H7	127.158	C5	C2	H8	116.574
C5	C2	H9	116.574	C5	C3	H10	116.574
C5	C3	H11	116.574	C5	C4	H12	116.574
C5	C4	H13	116.574	H8	C2	H9	111.707
H10	C3	H11	111.707	H12	C4	H13	111.707

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

using model chemistry: HSEh1PBE/6-311G**

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	-0.206
2	C	-0.164
3	C	-0.164
4	C	-0.164
5	C	-0.206
6	H	0.089
7	H	0.089
8	H	0.121
9	H	0.121
10	H	0.121
11	H	0.121
12	H	0.121
13	H	0.121

<r²>	91.396
(<r²>)^1/2	9.560

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

using model chemistry: HSEh1PBE/6-311G**

States and conformations

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