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	hartrees
Energy at 0K	-195.063749
Energy at 298.15K
HF Energy	-195.063749
Nuclear repulsion energy	178.967976

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3025	2988	0.00
2	A₁'	2975	2939	0.00
3	A₁'	1495	1477	0.00
4	A₁'	1102	1088	0.00
5	A₁'	876	865	0.00
6	A₁"	970	958	0.00
7	A₂'	3037	3000	0.00
8	A₂'	935	923	0.00
9	A₂"	3020	2984	138.46
10	A₂"	1204	1189	41.56
11	A₂"	836	826	4.05
12	E'	3041	3004	65.53
12	E'	3041	3004	65.52
13	E'	2972	2936	83.08
13	E'	2972	2936	83.08
14	E'	1443	1426	0.74
14	E'	1443	1426	0.74
15	E'	1217	1202	3.00
15	E'	1217	1202	3.00
16	E'	1079	1066	0.24
16	E'	1079	1066	0.24
17	E'	888	877	0.37
17	E'	888	877	0.37
18	E'	520	514	0.19
18	E'	520	514	0.19
19	E"	1168	1153	0.00
19	E"	1168	1153	0.00
20	E"	1101	1087	0.00
20	E"	1101	1087	0.00
21	E"	991	979	0.00
21	E"	991	979	0.00
22	E"	771	762	0.00
22	E"	771	762	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.939
C2	0.000	1.241	0.000
C3	1.075	-0.621	0.000
C4	-1.075	-0.621	0.000
C5	0.000	0.000	-0.939
H6	0.000	0.000	2.037
H7	0.000	0.000	-2.037
H8	0.911	1.857	0.000
H9	-0.911	1.857	0.000
H10	1.153	-1.717	0.000
H11	2.064	-0.140	0.000
H12	-2.064	-0.140	0.000
H13	-1.153	-1.717	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5567	1.5567	1.5567	1.8784	1.0979	2.9764	2.2718	2.2718	2.2718	2.2718	2.2718	2.2718
C2	1.5567		2.1502	2.1502	1.5567	2.3856	2.3856	1.0993	1.0993	3.1755	2.4835	2.4835	3.1755
C3	1.5567	2.1502		2.1502	1.5567	2.3856	2.3856	2.4835	3.1755	1.0993	1.0993	3.1755	2.4835
C4	1.5567	2.1502	2.1502		1.5567	2.3856	2.3856	3.1755	2.4835	2.4835	3.1755	1.0993	1.0993
C5	1.8784	1.5567	1.5567	1.5567		2.9764	1.0979	2.2718	2.2718	2.2718	2.2718	2.2718	2.2718
H6	1.0979	2.3856	2.3856	2.3856	2.9764		4.0743	2.9032	2.9032	2.9032	2.9032	2.9032	2.9032
H7	2.9764	2.3856	2.3856	2.3856	1.0979	4.0743		2.9032	2.9032	2.9032	2.9032	2.9032	2.9032
H8	2.2718	1.0993	2.4835	3.1755	2.2718	2.9032	2.9032		1.8211	3.5828	2.3065	3.5828	4.1276
H9	2.2718	1.0993	3.1755	2.4835	2.2718	2.9032	2.9032	1.8211		4.1276	3.5828	2.3065	3.5828
H10	2.2718	3.1755	1.0993	2.4835	2.2718	2.9032	2.9032	3.5828	4.1276		1.8211	3.5828	2.3065
H11	2.2718	2.4835	1.0993	3.1755	2.2718	2.9032	2.9032	2.3065	3.5828	1.8211		4.1276	3.5828
H12	2.2718	2.4835	3.1755	1.0993	2.2718	2.9032	2.9032	3.5828	2.3065	3.5828	4.1276		1.8211
H13	2.2718	3.1755	2.4835	1.0993	2.2718	2.9032	2.9032	4.1276	3.5828	2.3065	3.5828	1.8211

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	74.219	C1	C2	H8	116.539
C1	C2	H9	116.539	C1	C3	C5	74.219
C1	C3	H10	116.539	C1	C3	H11	116.539
C1	C4	C5	74.219	C1	C4	H12	116.539
C1	C4	H13	116.539	C2	C1	C3	87.362
C2	C1	C4	87.362	C2	C1	H6	127.110
C2	C5	C3	87.362	C2	C5	C4	87.362
C2	C5	H7	127.110	C3	C1	C4	87.362
C3	C1	H6	127.110	C3	C5	C4	87.362
C3	C5	H7	127.110	C4	C1	H6	127.110
C4	C5	H7	127.110	C5	C2	H8	116.539
C5	C2	H9	116.539	C5	C3	H10	116.539
C5	C3	H11	116.539	C5	C4	H12	116.539
C5	C4	H13	116.539	H8	C2	H9	111.851
H10	C3	H11	111.851	H12	C4	H13	111.851

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

using model chemistry: PBEPBE/Def2TZVPP

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	-0.050
2	C	-0.123
3	C	-0.123
4	C	-0.123
5	C	-0.050
6	H	0.091
7	H	0.091
8	H	0.048
9	H	0.048
10	H	0.048
11	H	0.048
12	H	0.048
13	H	0.048

<r²>	92.491
(<r²>)^1/2	9.617

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

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

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