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	hartrees
Energy at 0K	-195.012220
Energy at 298.15K
HF Energy	-194.796479
Nuclear repulsion energy	179.457018

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3144	2985	0.00
2	A₁'	3091	2934	0.00
3	A₁'	1597	1516	0.00
4	A₁'	1145	1087	0.00
5	A₁'	922	875	0.00
6	A₁"	1017	965	0.00
7	A₂'	3148	2988	0.00
8	A₂'	991	940	0.00
9	A₂"	3139	2980	129.73
10	A₂"	1284	1219	29.06
11	A₂"	866	822	3.71
12	E'	3153	2993	68.38
12	E'	3153	2993	68.39
13	E'	3087	2930	72.85
13	E'	3087	2930	72.84
14	E'	1547	1468	0.00
14	E'	1547	1468	0.00
15	E'	1288	1223	1.08
15	E'	1288	1223	1.08
16	E'	1140	1082	0.40
16	E'	1140	1082	0.40
17	E'	921	875	0.33
17	E'	921	875	0.33
18	E'	555	526	0.23
18	E'	555	526	0.23
19	E"	1235	1173	0.00
19	E"	1235	1173	0.00
20	E"	1172	1112	0.00
20	E"	1172	1112	0.00
21	E"	1045	992	0.00
21	E"	1045	992	0.00
22	E"	804	763	0.00
22	E"	804	763	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.939
C2	0.000	1.237	0.000
C3	1.071	-0.619	0.000
C4	-1.071	-0.619	0.000
C5	0.000	0.000	-0.939
H6	0.000	0.000	2.032
H7	0.000	0.000	-2.032
H8	0.904	1.854	0.000
H9	-0.904	1.854	0.000
H10	1.154	-1.710	0.000
H11	2.057	-0.144	0.000
H12	-2.057	-0.144	0.000
H13	-1.154	-1.710	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5532	1.5532	1.5532	1.8781	1.0925	2.9706	2.2662	2.2662	2.2662	2.2662	2.2662	2.2662
C2	1.5532		2.1429	2.1429	1.5532	2.3786	2.3786	1.0942	1.0942	3.1647	2.4782	2.4782	3.1647
C3	1.5532	2.1429		2.1429	1.5532	2.3786	2.3786	2.4782	3.1647	1.0942	1.0942	3.1647	2.4782
C4	1.5532	2.1429	2.1429		1.5532	2.3786	2.3786	3.1647	2.4782	2.4782	3.1647	1.0942	1.0942
C5	1.8781	1.5532	1.5532	1.5532		2.9706	1.0925	2.2662	2.2662	2.2662	2.2662	2.2662	2.2662
H6	1.0925	2.3786	2.3786	2.3786	2.9706		4.0631	2.8951	2.8951	2.8951	2.8951	2.8951	2.8951
H7	2.9706	2.3786	2.3786	2.3786	1.0925	4.0631		2.8951	2.8951	2.8951	2.8951	2.8951	2.8951
H8	2.2662	1.0942	2.4782	3.1647	2.2662	2.8951	2.8951		1.8076	3.5724	2.3073	3.5724	4.1150
H9	2.2662	1.0942	3.1647	2.4782	2.2662	2.8951	2.8951	1.8076		4.1150	3.5724	2.3073	3.5724
H10	2.2662	3.1647	1.0942	2.4782	2.2662	2.8951	2.8951	3.5724	4.1150		1.8076	3.5724	2.3073
H11	2.2662	2.4782	1.0942	3.1647	2.2662	2.8951	2.8951	2.3073	3.5724	1.8076		4.1150	3.5724
H12	2.2662	2.4782	3.1647	1.0942	2.2662	2.8951	2.8951	3.5724	2.3073	3.5724	4.1150		1.8076
H13	2.2662	3.1647	2.4782	1.0942	2.2662	2.8951	2.8951	4.1150	3.5724	2.3073	3.5724	1.8076

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	74.397	C1	C2	H8	116.678
C1	C2	H9	116.678	C1	C3	C5	74.397
C1	C3	H10	116.678	C1	C3	H11	116.678
C1	C4	C5	74.397	C1	C4	H12	116.678
C1	C4	H13	116.678	C2	C1	C3	87.233
C2	C1	C4	87.233	C2	C1	H6	127.198
C2	C5	C3	87.233	C2	C5	C4	87.233
C2	C5	H7	127.198	C3	C1	C4	87.233
C3	C1	H6	127.198	C3	C5	C4	87.233
C3	C5	H7	127.198	C4	C1	H6	127.198
C4	C5	H7	127.198	C5	C2	H8	116.678
C5	C2	H9	116.678	C5	C3	H10	116.678
C5	C3	H11	116.678	C5	C4	H12	116.678
C5	C4	H13	116.678	H8	C2	H9	111.382
H10	C3	H11	111.382	H12	C4	H13	111.382

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

using model chemistry: B2PLYP/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	-0.094
2	C	-0.298
3	C	-0.298
4	C	-0.298
5	C	-0.094
6	H	0.129
7	H	0.129
8	H	0.138
9	H	0.138
10	H	0.138
11	H	0.138
12	H	0.138
13	H	0.138

<r²>	91.775
(<r²>)^1/2	9.580

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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