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	hartrees
Energy at 0K	-195.002860
Energy at 298.15K
HF Energy	-195.002860
Nuclear repulsion energy	178.254045

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3024	3007	0.00
2	A₁'	2972	2955	0.00
3	A₁'	1469	1460	0.00
4	A₁'	1109	1103	0.00
5	A₁'	879	874	0.00
6	A₁"	955	949	0.00
7	A₂'	3041	3023	0.00
8	A₂'	917	912	0.00
9	A₂"	3018	3001	136.66
10	A₂"	1203	1196	29.68
11	A₂"	837	833	3.31
12	E'	3045	3027	64.60
12	E'	3045	3027	64.59
13	E'	2970	2952	77.02
13	E'	2970	2952	77.02
14	E'	1415	1407	0.22
14	E'	1415	1407	0.22
15	E'	1215	1208	2.08
15	E'	1215	1208	2.08
16	E'	1068	1062	0.33
16	E'	1068	1062	0.33
17	E'	889	883	0.27
17	E'	889	883	0.27
18	E'	515	512	0.30
18	E'	515	512	0.30
19	E"	1152	1145	0.00
19	E"	1152	1145	0.00
20	E"	1097	1091	0.00
20	E"	1097	1091	0.00
21	E"	975	969	0.00
21	E"	975	969	0.00
22	E"	776	771	0.00
22	E"	776	771	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.943
C2	0.000	1.243	0.000
C3	1.077	-0.622	0.000
C4	-1.077	-0.622	0.000
C5	0.000	0.000	-0.943
H6	0.000	0.000	2.051
H7	0.000	0.000	-2.051
H8	0.918	1.866	0.000
H9	-0.918	1.866	0.000
H10	1.157	-1.728	0.000
H11	2.075	-0.138	0.000
H12	-2.075	-0.138	0.000
H13	-1.157	-1.728	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5607	1.5607	1.5607	1.8862	1.1083	2.9945	2.2837	2.2837	2.2837	2.2837	2.2837	2.2837
C2	1.5607		2.1538	2.1538	1.5607	2.3988	2.3988	1.1094	1.1094	3.1891	2.4931	2.4931	3.1891
C3	1.5607	2.1538		2.1538	1.5607	2.3988	2.3988	2.4931	3.1891	1.1094	1.1094	3.1891	2.4931
C4	1.5607	2.1538	2.1538		1.5607	2.3988	2.3988	3.1891	2.4931	2.4931	3.1891	1.1094	1.1094
C5	1.8862	1.5607	1.5607	1.5607		2.9945	1.1083	2.2837	2.2837	2.2837	2.2837	2.2837	2.2837
H6	1.1083	2.3988	2.3988	2.3988	2.9945		4.1028	2.9213	2.9213	2.9213	2.9213	2.9213	2.9213
H7	2.9945	2.3988	2.3988	2.3988	1.1083	4.1028		2.9213	2.9213	2.9213	2.9213	2.9213	2.9213
H8	2.2837	1.1094	2.4931	3.1891	2.2837	2.9213	2.9213		1.8361	3.6025	2.3145	3.6025	4.1506
H9	2.2837	1.1094	3.1891	2.4931	2.2837	2.9213	2.9213	1.8361		4.1506	3.6025	2.3145	3.6025
H10	2.2837	3.1891	1.1094	2.4931	2.2837	2.9213	2.9213	3.6025	4.1506		1.8361	3.6025	2.3145
H11	2.2837	2.4931	1.1094	3.1891	2.2837	2.9213	2.9213	2.3145	3.6025	1.8361		4.1506	3.6025
H12	2.2837	2.4931	3.1891	1.1094	2.2837	2.9213	2.9213	3.6025	2.3145	3.6025	4.1506		1.8361
H13	2.2837	3.1891	2.4931	1.1094	2.2837	2.9213	2.9213	4.1506	3.6025	2.3145	3.6025	1.8361

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	74.357	C1	C2	H8	116.573
C1	C2	H9	116.573	C1	C3	C5	74.357
C1	C3	H10	116.573	C1	C3	H11	116.573
C1	C4	C5	74.357	C1	C4	H12	116.573
C1	C4	H13	116.573	C2	C1	C3	87.262
C2	C1	C4	87.262	C2	C1	H6	127.178
C2	C5	C3	87.262	C2	C5	C4	87.262
C2	C5	H7	127.178	C3	C1	C4	87.262
C3	C1	H6	127.178	C3	C5	C4	87.262
C3	C5	H7	127.178	C4	C1	H6	127.178
C4	C5	H7	127.178	C5	C2	H8	116.573
C5	C2	H9	116.573	C5	C3	H10	116.573
C5	C3	H11	116.573	C5	C4	H12	116.573
C5	C4	H13	116.573	H8	C2	H9	111.689
H10	C3	H11	111.689	H12	C4	H13	111.689

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

using model chemistry: PBEPBE/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	-0.082
2	C	0.066
3	C	0.066
4	C	0.066
5	C	-0.082
6	H	-0.041
7	H	-0.041
8	H	0.008
9	H	0.008
10	H	0.008
11	H	0.008
12	H	0.008
13	H	0.008

<r²>	92.933
(<r²>)^1/2	9.640

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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