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	hartrees
Energy at 0K	-195.310397
Energy at 298.15K
HF Energy	-195.310397
Nuclear repulsion energy	179.121804

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3090	2987	0.00
2	A₁'	3038	2938	0.00
3	A₁'	1553	1501	0.00
4	A₁'	1121	1084	0.00
5	A₁'	907	877	0.00
6	A₁"	1000	967	0.00
7	A₂'	3093	2990	0.00
8	A₂'	965	933	0.00
9	A₂"	3084	2982	144.63
10	A₂"	1251	1209	40.59
11	A₂"	846	818	4.97
12	E'	3098	2996	78.29
12	E'	3098	2996	78.29
13	E'	3033	2932	84.20
13	E'	3033	2932	84.20
14	E'	1502	1452	0.41
14	E'	1502	1452	0.41
15	E'	1257	1215	2.17
15	E'	1257	1215	2.17
16	E'	1114	1077	0.20
16	E'	1114	1077	0.20
17	E'	898	868	0.47
17	E'	898	868	0.47
18	E'	542	524	0.28
18	E'	542	524	0.28
19	E"	1210	1170	0.00
19	E"	1210	1170	0.00
20	E"	1143	1105	0.00
20	E"	1143	1105	0.00
21	E"	1026	992	0.00
21	E"	1026	992	0.00
22	E"	776	750	0.00
22	E"	776	750	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.941
C2	0.000	1.241	0.000
C3	1.075	-0.621	0.000
C4	-1.075	-0.621	0.000
C5	0.000	0.000	-0.941
H6	0.000	0.000	2.032
H7	0.000	0.000	-2.032
H8	0.904	1.856	0.000
H9	-0.904	1.856	0.000
H10	1.156	-1.711	0.000
H11	2.059	-0.145	0.000
H12	-2.059	-0.145	0.000
H13	-1.156	-1.711	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5575	1.5575	1.5575	1.8815	1.0911	2.9726	2.2686	2.2686	2.2686	2.2686	2.2686	2.2686
C2	1.5575		2.1500	2.1500	1.5575	2.3810	2.3810	1.0929	1.0929	3.1700	2.4826	2.4826	3.1700
C3	1.5575	2.1500		2.1500	1.5575	2.3810	2.3810	2.4826	3.1700	1.0929	1.0929	3.1700	2.4826
C4	1.5575	2.1500	2.1500		1.5575	2.3810	2.3810	3.1700	2.4826	2.4826	3.1700	1.0929	1.0929
C5	1.8815	1.5575	1.5575	1.5575		2.9726	1.0911	2.2686	2.2686	2.2686	2.2686	2.2686	2.2686
H6	1.0911	2.3810	2.3810	2.3810	2.9726		4.0637	2.8965	2.8965	2.8965	2.8965	2.8965	2.8965
H7	2.9726	2.3810	2.3810	2.3810	1.0911	4.0637		2.8965	2.8965	2.8965	2.8965	2.8965	2.8965
H8	2.2686	1.0929	2.4826	3.1700	2.2686	2.8965	2.8965		1.8072	3.5755	2.3112	3.5755	4.1184
H9	2.2686	1.0929	3.1700	2.4826	2.2686	2.8965	2.8965	1.8072		4.1184	3.5755	2.3112	3.5755
H10	2.2686	3.1700	1.0929	2.4826	2.2686	2.8965	2.8965	3.5755	4.1184		1.8072	3.5755	2.3112
H11	2.2686	2.4826	1.0929	3.1700	2.2686	2.8965	2.8965	2.3112	3.5755	1.8072		4.1184	3.5755
H12	2.2686	2.4826	3.1700	1.0929	2.2686	2.8965	2.8965	3.5755	2.3112	3.5755	4.1184		1.8072
H13	2.2686	3.1700	2.4826	1.0929	2.2686	2.8965	2.8965	4.1184	3.5755	2.3112	3.5755	1.8072

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	74.317	C1	C2	H8	116.635
C1	C2	H9	116.635	C1	C3	C5	74.317
C1	C3	H10	116.635	C1	C3	H11	116.635
C1	C4	C5	74.317	C1	C4	H12	116.635
C1	C4	H13	116.635	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	116.635
C5	C2	H9	116.635	C5	C3	H10	116.635
C5	C3	H11	116.635	C5	C4	H12	116.635
C5	C4	H13	116.635	H8	C2	H9	111.539
H10	C3	H11	111.540	H12	C4	H13	111.540

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

using model chemistry: B3LYP/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	-0.139
2	C	-0.169
3	C	-0.169
4	C	-0.169
5	C	-0.139
6	H	0.083
7	H	0.083
8	H	0.104
9	H	0.104
10	H	0.104
11	H	0.104
12	H	0.104
13	H	0.104

<r²>	92.295
(<r²>)^1/2	9.607

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

using model chemistry: B3LYP/6-311G**

States and conformations

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