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	hartrees
Energy at 0K	-195.274946
Energy at 298.15K
HF Energy	-195.274946
Nuclear repulsion energy	179.958285

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3136	2996	0.00
2	A₁'	3070	2932	0.00
3	A₁'	1564	1494	0.00
4	A₁'	1147	1096	0.00
5	A₁'	918	877	0.00
6	A₁"	1011	966	0.00
7	A₂'	3129	2989	0.00
8	A₂'	971	928	0.00
9	A₂"	3130	2990	116.19
10	A₂"	1269	1213	42.09
11	A₂"	868	829	5.77
12	E'	3134	2993	62.73
12	E'	3134	2993	62.83
13	E'	3064	2927	80.17
13	E'	3064	2927	79.95
14	E'	1510	1442	1.03
14	E'	1510	1442	1.03
15	E'	1274	1217	2.46
15	E'	1274	1217	2.47
16	E'	1125	1074	0.31
16	E'	1125	1074	0.30
17	E'	915	874	0.68
17	E'	915	874	0.68
18	E'	549	525	0.26
18	E'	549	525	0.25
19	E"	1225	1170	0.00
19	E"	1224	1170	0.00
20	E"	1157	1105	0.00
20	E"	1157	1105	0.00
21	E"	1038	991	0.00
21	E"	1038	991	0.00
22	E"	802	766	0.00
22	E"	802	766	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.936
C2	0.000	1.235	0.000
C3	1.069	-0.617	0.000
C4	-1.069	-0.617	0.000
C5	0.000	0.000	-0.936
H6	0.000	0.000	2.024
H7	0.000	0.000	-2.024
H8	0.902	1.847	0.000
H9	-0.902	1.847	0.000
H10	1.149	-1.705	0.000
H11	2.051	-0.143	0.000
H12	-2.051	-0.143	0.000
H13	-1.149	-1.705	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5495	1.5495	1.5495	1.8726	1.0875	2.9601	2.2589	2.2589	2.2589	2.2589	2.2589	2.2589
C2	1.5495		2.1383	2.1383	1.5495	2.3707	2.3707	1.0903	1.0903	3.1558	2.4704	2.4704	3.1558
C3	1.5495	2.1383		2.1383	1.5495	2.3707	2.3707	2.4704	3.1558	1.0903	1.0903	3.1558	2.4704
C4	1.5495	2.1383	2.1383		1.5495	2.3707	2.3707	3.1558	2.4704	2.4704	3.1558	1.0903	1.0903
C5	1.8726	1.5495	1.5495	1.5495		2.9601	1.0875	2.2589	2.2589	2.2589	2.2589	2.2589	2.2589
H6	1.0875	2.3707	2.3707	2.3707	2.9601		4.0476	2.8848	2.8848	2.8848	2.8848	2.8848	2.8848
H7	2.9601	2.3707	2.3707	2.3707	1.0875	4.0476		2.8848	2.8848	2.8848	2.8848	2.8848	2.8848
H8	2.2589	1.0903	2.4704	3.1558	2.2589	2.8848	2.8848		1.8035	3.5607	2.2980	3.5607	4.1016
H9	2.2589	1.0903	3.1558	2.4704	2.2589	2.8848	2.8848	1.8035		4.1016	3.5607	2.2980	3.5607
H10	2.2589	3.1558	1.0903	2.4704	2.2589	2.8848	2.8848	3.5607	4.1016		1.8035	3.5607	2.2980
H11	2.2589	2.4704	1.0903	3.1558	2.2589	2.8848	2.8848	2.2980	3.5607	1.8035		4.1016	3.5607
H12	2.2589	2.4704	3.1558	1.0903	2.2589	2.8848	2.8848	3.5607	2.2980	3.5607	4.1016		1.8035
H13	2.2589	3.1558	2.4704	1.0903	2.2589	2.8848	2.8848	4.1016	3.5607	2.2980	3.5607	1.8035

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	74.354	C1	C2	H8	116.606
C1	C2	H9	116.606	C1	C3	C5	74.354
C1	C3	H10	116.606	C1	C3	H11	116.606
C1	C4	C5	74.354	C1	C4	H12	116.606
C1	C4	H13	116.606	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	116.606
C5	C2	H9	116.606	C5	C3	H10	116.606
C5	C3	H11	116.606	C5	C4	H12	116.606
C5	C4	H13	116.606	H8	C2	H9	111.600
H10	C3	H11	111.600	H12	C4	H13	111.600

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

using model chemistry: wB97X-D/Def2TZVPP

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	-0.122
2	C	-0.100
3	C	-0.100
4	C	-0.100
5	C	-0.122
6	H	0.103
7	H	0.103
8	H	0.056
9	H	0.056
10	H	0.056
11	H	0.056
12	H	0.056
13	H	0.056

<r²>	91.397
(<r²>)^1/2	9.560

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

using model chemistry: wB97X-D/Def2TZVPP

States and conformations

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