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	hartrees
Energy at 0K	-195.040634
Energy at 298.15K
HF Energy	-195.040634
Nuclear repulsion energy	179.600330

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3123	3003	0.00
2	A₁'	3063	2945	0.00
3	A₁'	1522	1464	0.00
4	A₁'	1150	1105	0.00
5	A₁'	912	877	0.00
6	A₁"	992	954	0.00
7	A₂'	3133	3012	0.00
8	A₂'	947	910	0.00
9	A₂"	3117	2997	120.14
10	A₂"	1258	1210	33.81
11	A₂"	872	839	5.10
12	E'	3137	3016	60.13
12	E'	3137	3016	60.13
13	E'	3060	2942	72.73
13	E'	3060	2942	72.73
14	E'	1467	1410	0.51
14	E'	1467	1410	0.51
15	E'	1270	1221	2.45
15	E'	1270	1221	2.45
16	E'	1106	1063	0.36
16	E'	1106	1063	0.36
17	E'	925	889	0.49
17	E'	925	889	0.49
18	E'	532	512	0.36
18	E'	532	512	0.36
19	E"	1201	1154	0.00
19	E"	1201	1154	0.00
20	E"	1146	1102	0.00
20	E"	1146	1102	0.00
21	E"	1017	978	0.00
21	E"	1017	978	0.00
22	E"	815	783	0.00
22	E"	815	783	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.936
C2	0.000	1.234	0.000
C3	1.068	-0.617	0.000
C4	-1.068	-0.617	0.000
C5	0.000	0.000	-0.936
H6	0.000	0.000	2.036
H7	0.000	0.000	-2.036
H8	0.911	1.853	0.000
H9	-0.911	1.853	0.000
H10	1.149	-1.715	0.000
H11	2.060	-0.137	0.000
H12	-2.060	-0.137	0.000
H13	-1.149	-1.715	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5489	1.5489	1.5489	1.8728	1.0998	2.9725	2.2670	2.2670	2.2670	2.2670	2.2670	2.2670
C2	1.5489		2.1370	2.1370	1.5489	2.3808	2.3808	1.1014	1.1014	3.1650	2.4747	2.4747	3.1650
C3	1.5489	2.1370		2.1370	1.5489	2.3808	2.3808	2.4747	3.1650	1.1014	1.1014	3.1650	2.4747
C4	1.5489	2.1370	2.1370		1.5489	2.3808	2.3808	3.1650	2.4747	2.4747	3.1650	1.1014	1.1014
C5	1.8728	1.5489	1.5489	1.5489		2.9725	1.0998	2.2670	2.2670	2.2670	2.2670	2.2670	2.2670
H6	1.0998	2.3808	2.3808	2.3808	2.9725		4.0723	2.8997	2.8997	2.8997	2.8997	2.8997	2.8997
H7	2.9725	2.3808	2.3808	2.3808	1.0998	4.0723		2.8997	2.8997	2.8997	2.8997	2.8997	2.8997
H8	2.2670	1.1014	2.4747	3.1650	2.2670	2.8997	2.8997		1.8219	3.5760	2.2981	3.5760	4.1200
H9	2.2670	1.1014	3.1650	2.4747	2.2670	2.8997	2.8997	1.8219		4.1200	3.5760	2.2981	3.5760
H10	2.2670	3.1650	1.1014	2.4747	2.2670	2.8997	2.8997	3.5760	4.1200		1.8219	3.5760	2.2981
H11	2.2670	2.4747	1.1014	3.1650	2.2670	2.8997	2.8997	2.2981	3.5760	1.8219		4.1200	3.5760
H12	2.2670	2.4747	3.1650	1.1014	2.2670	2.8997	2.8997	3.5760	2.2981	3.5760	4.1200		1.8219
H13	2.2670	3.1650	2.4747	1.1014	2.2670	2.8997	2.8997	4.1200	3.5760	2.2981	3.5760	1.8219

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	74.394	C1	C2	H8	116.595
C1	C2	H9	116.595	C1	C3	C5	74.394
C1	C3	H10	116.595	C1	C3	H11	116.595
C1	C4	C5	74.394	C1	C4	H12	116.595
C1	C4	H13	116.595	C2	C1	C3	87.235
C2	C1	C4	87.235	C2	C1	H6	127.197
C2	C5	C3	87.235	C2	C5	C4	87.235
C2	C5	H7	127.197	C3	C1	C4	87.235
C3	C1	H6	127.197	C3	C5	C4	87.235
C3	C5	H7	127.197	C4	C1	H6	127.197
C4	C5	H7	127.197	C5	C2	H8	116.595
C5	C2	H9	116.595	C5	C3	H10	116.595
C5	C3	H11	116.595	C5	C4	H12	116.595
C5	C4	H13	116.595	H8	C2	H9	111.609
H10	C3	H11	111.609	H12	C4	H13	111.609

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

using model chemistry: PBE1PBE/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	-0.117
2	C	0.044
3	C	0.044
4	C	0.044
5	C	-0.117
6	H	-0.020
7	H	-0.020
8	H	0.024
9	H	0.024
10	H	0.024
11	H	0.024
12	H	0.024
13	H	0.024

<r²>	91.698
(<r²>)^1/2	9.576

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

using model chemistry: PBE1PBE/cc-pVDZ

States and conformations

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