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	hartrees
Energy at 0K	-195.216730
Energy at 298.15K
HF Energy	-195.216730
Nuclear repulsion energy	179.625681

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3148	3148	0.00
2	A₁'	3079	3079	0.00
3	A₁'	1579	1579	0.00
4	A₁'	1159	1159	0.00
5	A₁'	922	922	0.00
6	A₁"	1011	1011	0.00
7	A₂'	3140	3140	0.00
8	A₂'	978	978	0.00
9	A₂"	3142	3142	124.49
10	A₂"	1282	1282	33.25
11	A₂"	876	876	4.86
12	E'	3145	3145	65.96
12	E'	3145	3145	66.13
13	E'	3073	3073	80.14
13	E'	3073	3073	80.34
14	E'	1523	1523	0.23
14	E'	1523	1523	0.23
15	E'	1286	1286	1.53
15	E'	1286	1286	1.54
16	E'	1131	1131	0.51
16	E'	1131	1131	0.50
17	E'	923	923	0.49
17	E'	923	923	0.50
18	E'	555	555	0.24
18	E'	555	555	0.23
19	E"	1229	1229	0.00
19	E"	1229	1229	0.00
20	E"	1167	1167	0.00
20	E"	1167	1167	0.00
21	E"	1042	1042	0.00
21	E"	1042	1042	0.00
22	E"	811	811	0.00
22	E"	811	811	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.938
C2	0.000	1.236	0.000
C3	1.070	-0.618	0.000
C4	-1.070	-0.618	0.000
C5	0.000	0.000	-0.938
H6	0.000	0.000	2.030
H7	0.000	0.000	-2.030
H8	0.904	1.852	0.000
H9	-0.904	1.852	0.000
H10	1.152	-1.709	0.000
H11	2.056	-0.143	0.000
H12	-2.056	-0.143	0.000
H13	-1.152	-1.709	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5514	1.5514	1.5514	1.8767	1.0913	2.9679	2.2648	2.2648	2.2648	2.2648	2.2648	2.2648
C2	1.5514		2.1400	2.1400	1.5514	2.3761	2.3761	1.0944	1.0944	3.1620	2.4757	2.4757	3.1620
C3	1.5514	2.1400		2.1400	1.5514	2.3761	2.3761	2.4757	3.1620	1.0944	1.0944	3.1620	2.4757
C4	1.5514	2.1400	2.1400		1.5514	2.3761	2.3761	3.1620	2.4757	2.4757	3.1620	1.0944	1.0944
C5	1.8767	1.5514	1.5514	1.5514		2.9679	1.0913	2.2648	2.2648	2.2648	2.2648	2.2648	2.2648
H6	1.0913	2.3761	2.3761	2.3761	2.9679		4.0592	2.8927	2.8927	2.8927	2.8927	2.8927	2.8927
H7	2.9679	2.3761	2.3761	2.3761	1.0913	4.0592		2.8927	2.8927	2.8927	2.8927	2.8927	2.8927
H8	2.2648	1.0944	2.4757	3.1620	2.2648	2.8927	2.8927		1.8080	3.5702	2.3045	3.5702	4.1125
H9	2.2648	1.0944	3.1620	2.4757	2.2648	2.8927	2.8927	1.8080		4.1125	3.5702	2.3045	3.5702
H10	2.2648	3.1620	1.0944	2.4757	2.2648	2.8927	2.8927	3.5702	4.1125		1.8080	3.5702	2.3045
H11	2.2648	2.4757	1.0944	3.1620	2.2648	2.8927	2.8927	2.3045	3.5702	1.8080		4.1125	3.5702
H12	2.2648	2.4757	3.1620	1.0944	2.2648	2.8927	2.8927	3.5702	2.3045	3.5702	4.1125		1.8080
H13	2.2648	3.1620	2.4757	1.0944	2.2648	2.8927	2.8927	4.1125	3.5702	2.3045	3.5702	1.8080

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	74.431	C1	C2	H8	116.672
C1	C2	H9	116.672	C1	C3	C5	74.431
C1	C3	H10	116.672	C1	C3	H11	116.672
C1	C4	C5	74.431	C1	C4	H12	116.672
C1	C4	H13	116.672	C2	C1	C3	87.209
C2	C1	C4	87.209	C2	C1	H6	127.215
C2	C5	C3	87.209	C2	C5	C4	87.209
C2	C5	H7	127.215	C3	C1	C4	87.209
C3	C1	H6	127.215	C3	C5	C4	87.209
C3	C5	H7	127.215	C4	C1	H6	127.215
C4	C5	H7	127.215	C5	C2	H8	116.672
C5	C2	H9	116.672	C5	C3	H10	116.672
C5	C3	H11	116.672	C5	C4	H12	116.672
C5	C4	H13	116.672	H8	C2	H9	111.380
H10	C3	H11	111.380	H12	C4	H13	111.380

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

using model chemistry: wB97X-D/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	-0.099
2	C	-0.212
3	C	-0.212
4	C	-0.212
5	C	-0.099
6	H	0.095
7	H	0.095
8	H	0.107
9	H	0.107
10	H	0.107
11	H	0.107
12	H	0.107
13	H	0.107

<r²>	91.389
(<r²>)^1/2	9.560

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

using model chemistry: wB97X-D/6-31G**

States and conformations

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