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	hartrees
Energy at 0K	-195.180586
Energy at 298.15K
HF Energy	-195.180586
Nuclear repulsion energy	177.654992

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3004	2996	0.00
2	A₁'	2960	2952	0.00
3	A₁'	1524	1520	0.00
4	A₁'	1084	1082	0.00
5	A₁'	882	880	0.00
6	A₁"	973	970	0.00
7	A₂'	3010	3002	0.00
8	A₂'	948	945	0.00
9	A₂"	2997	2989	180.47
10	A₂"	1205	1202	38.82
11	A₂"	811	809	4.06
12	E'	3017	3009	94.84
12	E'	3017	3009	94.84
13	E'	2954	2947	98.05
13	E'	2954	2947	98.05
14	E'	1475	1472	0.13
14	E'	1475	1472	0.13
15	E'	1210	1207	2.03
15	E'	1210	1207	2.03
16	E'	1088	1085	0.11
16	E'	1088	1085	0.11
17	E'	861	859	0.38
17	E'	861	859	0.38
18	E'	531	530	0.22
18	E'	531	530	0.22
19	E"	1168	1165	0.00
19	E"	1168	1165	0.00
20	E"	1105	1102	0.00
20	E"	1105	1102	0.00
21	E"	992	990	0.00
21	E"	992	990	0.00
22	E"	735	733	0.00
22	E"	735	733	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.949
C2	0.000	1.252	0.000
C3	1.084	-0.626	0.000
C4	-1.084	-0.626	0.000
C5	0.000	0.000	-0.949
H6	0.000	0.000	2.049
H7	0.000	0.000	-2.049
H8	0.908	1.872	0.000
H9	-0.908	1.872	0.000
H10	1.167	-1.723	0.000
H11	2.076	-0.149	0.000
H12	-2.076	-0.149	0.000
H13	-1.167	-1.723	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5708	1.5708	1.5708	1.8984	1.0995	2.9978	2.2874	2.2874	2.2874	2.2874	2.2874	2.2874
C2	1.5708		2.1678	2.1678	1.5708	2.4007	2.4007	1.1003	1.1003	3.1954	2.5043	2.5043	3.1954
C3	1.5708	2.1678		2.1678	1.5708	2.4007	2.4007	2.5043	3.1954	1.1003	1.1003	3.1954	2.5043
C4	1.5708	2.1678	2.1678		1.5708	2.4007	2.4007	3.1954	2.5043	2.5043	3.1954	1.1003	1.1003
C5	1.8984	1.5708	1.5708	1.5708		2.9978	1.0995	2.2874	2.2874	2.2874	2.2874	2.2874	2.2874
H6	1.0995	2.4007	2.4007	2.4007	2.9978		4.0973	2.9203	2.9203	2.9203	2.9203	2.9203	2.9203
H7	2.9978	2.4007	2.4007	2.4007	1.0995	4.0973		2.9203	2.9203	2.9203	2.9203	2.9203	2.9203
H8	2.2874	1.1003	2.5043	3.1954	2.2874	2.9203	2.9203		1.8169	3.6047	2.3346	3.6047	4.1516
H9	2.2874	1.1003	3.1954	2.5043	2.2874	2.9203	2.9203	1.8169		4.1516	3.6047	2.3346	3.6047
H10	2.2874	3.1954	1.1003	2.5043	2.2874	2.9203	2.9203	3.6047	4.1516		1.8169	3.6047	2.3346
H11	2.2874	2.5043	1.1003	3.1954	2.2874	2.9203	2.9203	2.3346	3.6047	1.8169		4.1516	3.6047
H12	2.2874	2.5043	3.1954	1.1003	2.2874	2.9203	2.9203	3.6047	2.3346	3.6047	4.1516		1.8169
H13	2.2874	3.1954	2.5043	1.1003	2.2874	2.9203	2.9203	4.1516	3.6047	2.3346	3.6047	1.8169

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	74.354	C1	C2	H8	116.715
C1	C2	H9	116.715	C1	C3	C5	74.354
C1	C3	H10	116.715	C1	C3	H11	116.715
C1	C4	C5	74.354	C1	C4	H12	116.715
C1	C4	H13	116.715	C2	C1	C3	87.264
C2	C1	C4	87.264	C2	C1	H6	127.177
C2	C5	C3	87.264	C2	C5	C4	87.264
C2	C5	H7	127.177	C3	C1	C4	87.264
C3	C1	H6	127.177	C3	C5	C4	87.264
C3	C5	H7	127.177	C4	C1	H6	127.177
C4	C5	H7	127.177	C5	C2	H8	116.715
C5	C2	H9	116.715	C5	C3	H10	116.715
C5	C3	H11	116.715	C5	C4	H12	116.715
C5	C4	H13	116.715	H8	C2	H9	111.304
H10	C3	H11	111.304	H12	C4	H13	111.304

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

using model chemistry: BLYP/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	-0.141
2	C	-0.372
3	C	-0.372
4	C	-0.372
5	C	-0.141
6	H	0.154
7	H	0.154
8	H	0.182
9	H	0.182
10	H	0.182
11	H	0.182
12	H	0.182
13	H	0.182

<r²>	93.714
(<r²>)^1/2	9.681

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

using model chemistry: BLYP/6-311G*

States and conformations

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