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	hartrees
Energy at 0K	-195.140903
Energy at 298.15K
HF Energy	-195.140903
Nuclear repulsion energy	178.436980

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3036	3010	0.00
2	A₁'	2988	2963	0.00
3	A₁'	1497	1485	0.00
4	A₁'	1094	1085	0.00
5	A₁'	883	875	0.00
6	A₁"	964	956	0.00
7	A₂'	3054	3028	0.00
8	A₂'	935	927	0.00
9	A₂"	3029	3004	169.93
10	A₂"	1216	1206	26.18
11	A₂"	832	825	2.68
12	E'	3060	3034	78.79
12	E'	3060	3034	78.80
13	E'	2985	2959	93.12
13	E'	2985	2959	93.15
14	E'	1444	1432	0.00
14	E'	1444	1432	0.00
15	E'	1227	1216	1.24
15	E'	1227	1216	1.24
16	E'	1085	1076	0.36
16	E'	1085	1076	0.36
17	E'	885	878	0.21
17	E'	885	878	0.21
18	E'	529	525	0.28
18	E'	529	525	0.28
19	E"	1166	1156	0.00
19	E"	1166	1156	0.00
20	E"	1109	1099	0.00
20	E"	1109	1099	0.00
21	E"	984	976	0.00
21	E"	984	976	0.00
22	E"	767	760	0.00
22	E"	767	760	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.941
C2	0.000	1.244	0.000
C3	1.078	-0.622	0.000
C4	-1.078	-0.622	0.000
C5	0.000	0.000	-0.941
H6	0.000	0.000	2.045
H7	0.000	0.000	-2.045
H8	0.914	1.865	0.000
H9	-0.914	1.865	0.000
H10	1.158	-1.724	0.000
H11	2.072	-0.141	0.000
H12	-2.072	-0.141	0.000
H13	-1.158	-1.724	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5601	1.5601	1.5601	1.8822	1.1042	2.9864	2.2804	2.2804	2.2804	2.2804	2.2804	2.2804
C2	1.5601		2.1551	2.1551	1.5601	2.3940	2.3940	1.1050	1.1050	3.1864	2.4926	2.4926	3.1864
C3	1.5601	2.1551		2.1551	1.5601	2.3940	2.3940	2.4926	3.1864	1.1050	1.1050	3.1864	2.4926
C4	1.5601	2.1551	2.1551		1.5601	2.3940	2.3940	3.1864	2.4926	2.4926	3.1864	1.1050	1.1050
C5	1.8822	1.5601	1.5601	1.5601		2.9864	1.1042	2.2804	2.2804	2.2804	2.2804	2.2804	2.2804
H6	1.1042	2.3940	2.3940	2.3940	2.9864		4.0906	2.9151	2.9151	2.9151	2.9151	2.9151	2.9151
H7	2.9864	2.3940	2.3940	2.3940	1.1042	4.0906		2.9151	2.9151	2.9151	2.9151	2.9151	2.9151
H8	2.2804	1.1050	2.4926	3.1864	2.2804	2.9151	2.9151		1.8283	3.5976	2.3163	3.5976	4.1446
H9	2.2804	1.1050	3.1864	2.4926	2.2804	2.9151	2.9151	1.8283		4.1446	3.5976	2.3163	3.5976
H10	2.2804	3.1864	1.1050	2.4926	2.2804	2.9151	2.9151	3.5976	4.1446		1.8283	3.5976	2.3163
H11	2.2804	2.4926	1.1050	3.1864	2.2804	2.9151	2.9151	2.3163	3.5976	1.8283		4.1446	3.5976
H12	2.2804	2.4926	3.1864	1.1050	2.2804	2.9151	2.9151	3.5976	2.3163	3.5976	4.1446		1.8283
H13	2.2804	3.1864	2.4926	1.1050	2.2804	2.9151	2.9151	4.1446	3.5976	2.3163	3.5976	1.8283

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	74.205	C1	C2	H8	116.621
C1	C2	H9	116.621	C1	C3	C5	74.205
C1	C3	H10	116.621	C1	C3	H11	116.621
C1	C4	C5	74.205	C1	C4	H12	116.621
C1	C4	H13	116.621	C2	C1	C3	87.372
C2	C1	C4	87.372	C2	C1	H6	127.102
C2	C5	C3	87.372	C2	C5	C4	87.372
C2	C5	H7	127.102	C3	C1	C4	87.372
C3	C1	H6	127.102	C3	C5	C4	87.372
C3	C5	H7	127.102	C4	C1	H6	127.102
C4	C5	H7	127.102	C5	C2	H8	116.621
C5	C2	H9	116.621	C5	C3	H10	116.621
C5	C3	H11	116.621	C5	C4	H12	116.621
C5	C4	H13	116.621	H8	C2	H9	111.635
H10	C3	H11	111.635	H12	C4	H13	111.635

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

using model chemistry: B97D3/cc-pVDZ

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	-0.079
2	C	0.097
3	C	0.097
4	C	0.097
5	C	-0.079
6	H	-0.051
7	H	-0.051
8	H	-0.005
9	H	-0.005
10	H	-0.005
11	H	-0.005
12	H	-0.005
13	H	-0.005

<r²>	92.753
(<r²>)^1/2	9.631

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

using model chemistry: B97D3/cc-pVDZ

States and conformations

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