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	hartrees
Energy at 0K	-195.265352
Energy at 298.15K
HF Energy	-195.265352
Nuclear repulsion energy	179.913024

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3125	3125	0.00
2	A₁'	3059	3059	0.00
3	A₁'	1564	1564	0.00
4	A₁'	1149	1149	0.00
5	A₁'	919	919	0.00
6	A₁"	1009	1009	0.00
7	A₂'	3117	3117	0.00
8	A₂'	969	969	0.00
9	A₂"	3118	3118	119.87
10	A₂"	1267	1267	41.32
11	A₂"	867	867	5.06
12	E'	3122	3122	64.67
12	E'	3122	3122	64.80
13	E'	3053	3053	82.01
13	E'	3053	3053	82.23
14	E'	1509	1509	1.06
14	E'	1509	1509	1.05
15	E'	1273	1273	2.47
15	E'	1273	1273	2.48
16	E'	1124	1124	0.34
16	E'	1124	1124	0.33
17	E'	916	916	0.59
17	E'	916	916	0.59
18	E'	550	550	0.25
18	E'	550	550	0.24
19	E"	1223	1223	0.00
19	E"	1223	1223	0.00
20	E"	1155	1155	0.00
20	E"	1155	1155	0.00
21	E"	1037	1037	0.00
21	E"	1037	1037	0.00
22	E"	802	802	0.00
22	E"	802	802	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.937
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	-0.937
H6	0.000	0.000	2.025
H7	0.000	0.000	-2.025
H8	0.902	1.848	0.000
H9	-0.902	1.848	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		1.5498	1.5498	1.5498	1.8734	1.0880	2.9614	2.2597	2.2597	2.2597	2.2597	2.2597	2.2597
C2	1.5498		2.1385	2.1385	1.5498	2.3714	2.3714	1.0908	1.0908	3.1565	2.4710	2.4710	3.1565
C3	1.5498	2.1385		2.1385	1.5498	2.3714	2.3714	2.4710	3.1565	1.0908	1.0908	3.1565	2.4710
C4	1.5498	2.1385	2.1385		1.5498	2.3714	2.3714	3.1565	2.4710	2.4710	3.1565	1.0908	1.0908
C5	1.8734	1.5498	1.5498	1.5498		2.9614	1.0880	2.2597	2.2597	2.2597	2.2597	2.2597	2.2597
H6	1.0880	2.3714	2.3714	2.3714	2.9614		4.0493	2.8858	2.8858	2.8858	2.8858	2.8858	2.8858
H7	2.9614	2.3714	2.3714	2.3714	1.0880	4.0493		2.8858	2.8858	2.8858	2.8858	2.8858	2.8858
H8	2.2597	1.0908	2.4710	3.1565	2.2597	2.8858	2.8858		1.8040	3.5617	2.2988	3.5617	4.1028
H9	2.2597	1.0908	3.1565	2.4710	2.2597	2.8858	2.8858	1.8040		4.1028	3.5617	2.2988	3.5617
H10	2.2597	3.1565	1.0908	2.4710	2.2597	2.8858	2.8858	3.5617	4.1028		1.8040	3.5617	2.2988
H11	2.2597	2.4710	1.0908	3.1565	2.2597	2.8858	2.8858	2.2988	3.5617	1.8040		4.1028	3.5617
H12	2.2597	2.4710	3.1565	1.0908	2.2597	2.8858	2.8858	3.5617	2.2988	3.5617	4.1028		1.8040
H13	2.2597	3.1565	2.4710	1.0908	2.2597	2.8858	2.8858	4.1028	3.5617	2.2988	3.5617	1.8040

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	74.374	C1	C2	H8	116.612
C1	C2	H9	116.612	C1	C3	C5	74.374
C1	C3	H10	116.612	C1	C3	H11	116.612
C1	C4	C5	74.374	C1	C4	H12	116.612
C1	C4	H13	116.612	C2	C1	C3	87.249
C2	C1	C4	87.249	C2	C1	H6	127.187
C2	C5	C3	87.249	C2	C5	C4	87.249
C2	C5	H7	127.187	C3	C1	C4	87.250
C3	C1	H6	127.187	C3	C5	C4	87.250
C3	C5	H7	127.187	C4	C1	H6	127.187
C4	C5	H7	127.187	C5	C2	H8	116.612
C5	C2	H9	116.612	C5	C3	H10	116.612
C5	C3	H11	116.612	C5	C4	H12	116.612
C5	C4	H13	116.612	H8	C2	H9	111.572
H10	C3	H11	111.572	H12	C4	H13	111.572

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

using model chemistry: wB97X-D/6-311+G(3df,2p)

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	0.248
2	C	-0.570
3	C	-0.570
4	C	-0.570
5	C	0.248
6	H	0.126
7	H	0.126
8	H	0.160
9	H	0.160
10	H	0.160
11	H	0.160
12	H	0.160
13	H	0.160

<r²>	91.461
(<r²>)^1/2	9.563

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

using model chemistry: wB97X-D/6-311+G(3df,2p)

States and conformations

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