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	hartrees
Energy at 0K	-195.263140
Energy at 298.15K
HF Energy	-195.263140
Nuclear repulsion energy	180.002303

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3099	2990	0.00
2	A₁'	3046	2940	0.00
3	A₁'	1544	1490	0.00
4	A₁'	1131	1092	0.00
5	A₁'	905	873	0.00
6	A₁"	1004	969	0.00
7	A₂'	3105	2997	0.00
8	A₂'	962	928	0.00
9	A₂"	3093	2985	131.01
10	A₂"	1252	1208	42.37
11	A₂"	861	831	4.45
12	E'	3109	3001	66.27
12	E'	3109	3001	66.27
13	E'	3042	2936	82.30
13	E'	3042	2936	82.30
14	E'	1491	1439	0.79
14	E'	1491	1439	0.79
15	E'	1261	1217	2.77
15	E'	1261	1217	2.77
16	E'	1112	1074	0.26
16	E'	1112	1074	0.26
17	E'	914	882	0.45
17	E'	914	882	0.45
18	E'	535	516	0.22
18	E'	535	516	0.22
19	E"	1211	1168	0.00
19	E"	1211	1168	0.00
20	E"	1143	1104	0.00
20	E"	1143	1104	0.00
21	E"	1028	992	0.00
21	E"	1028	992	0.00
22	E"	796	768	0.00
22	E"	796	768	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.935
C2	0.000	1.234	0.000
C3	1.069	-0.617	0.000
C4	-1.069	-0.617	0.000
C5	0.000	0.000	-0.935
H6	0.000	0.000	2.025
H7	0.000	0.000	-2.025
H8	0.904	1.847	0.000
H9	-0.904	1.847	0.000
H10	1.148	-1.706	0.000
H11	2.051	-0.141	0.000
H12	-2.051	-0.141	0.000
H13	-1.148	-1.706	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5483	1.5483	1.5483	1.8696	1.0900	2.9596	2.2585	2.2585	2.2585	2.2585	2.2585	2.2585
C2	1.5483		2.1378	2.1378	1.5483	2.3713	2.3713	1.0916	1.0916	3.1562	2.4695	2.4695	3.1562
C3	1.5483	2.1378		2.1379	1.5483	2.3713	2.3713	2.4695	3.1562	1.0916	1.0916	3.1562	2.4695
C4	1.5483	2.1378	2.1379		1.5483	2.3713	2.3713	3.1562	2.4695	2.4695	3.1562	1.0916	1.0916
C5	1.8696	1.5483	1.5483	1.5483		2.9596	1.0900	2.2585	2.2585	2.2585	2.2585	2.2585	2.2585
H6	1.0900	2.3713	2.3713	2.3713	2.9596		4.0495	2.8856	2.8856	2.8856	2.8856	2.8856	2.8856
H7	2.9596	2.3713	2.3713	2.3713	1.0900	4.0495		2.8856	2.8856	2.8856	2.8856	2.8856	2.8856
H8	2.2585	1.0916	2.4695	3.1562	2.2585	2.8856	2.8856		1.8071	3.5611	2.2953	3.5611	4.1023
H9	2.2585	1.0916	3.1562	2.4695	2.2585	2.8856	2.8856	1.8071		4.1023	3.5611	2.2953	3.5611
H10	2.2585	3.1562	1.0916	2.4695	2.2585	2.8856	2.8856	3.5611	4.1023		1.8071	3.5611	2.2953
H11	2.2585	2.4695	1.0916	3.1562	2.2585	2.8856	2.8856	2.2953	3.5611	1.8071		4.1023	3.5611
H12	2.2585	2.4695	3.1562	1.0916	2.2585	2.8856	2.8856	3.5611	2.2953	3.5611	4.1023		1.8071
H13	2.2585	3.1562	2.4695	1.0916	2.2585	2.8856	2.8856	4.1023	3.5611	2.2953	3.5611	1.8071

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	74.278	C1	C2	H8	116.572
C1	C2	H9	116.572	C1	C3	C5	74.278
C1	C3	H10	116.572	C1	C3	H11	116.572
C1	C4	C5	74.278	C1	C4	H12	116.572
C1	C4	H13	116.572	C2	C1	C3	87.319
C2	C1	C4	87.319	C2	C1	H6	127.139
C2	C5	C3	87.319	C2	C5	C4	87.319
C2	C5	H7	127.139	C3	C1	C4	87.319
C3	C1	H6	127.139	C3	C5	C4	87.319
C3	C5	H7	127.139	C4	C1	H6	127.139
C4	C5	H7	127.139	C5	C2	H8	116.572
C5	C2	H9	116.572	C5	C3	H10	116.572
C5	C3	H11	116.572	C5	C4	H12	116.572
C5	C4	H13	116.572	H8	C2	H9	111.731
H10	C3	H11	111.731	H12	C4	H13	111.731

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

using model chemistry: B3PW91/aug-cc-pVTZ

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	-0.130
2	C	-0.511
3	C	-0.511
4	C	-0.511
5	C	-0.130
6	H	0.424
7	H	0.424
8	H	0.157
9	H	0.157
10	H	0.157
11	H	0.157
12	H	0.157
13	H	0.157

<r²>	91.410
(<r²>)^1/2	9.561

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

using model chemistry: B3PW91/aug-cc-pVTZ

States and conformations

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