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	hartrees
Energy at 0K	-195.283261
Energy at 298.15K
HF Energy	-195.283261
Nuclear repulsion energy	180.112545

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3126	2983	0.00
2	A₁'	3069	2927	0.00
3	A₁'	1556	1484	0.00
4	A₁'	1141	1088	0.00
5	A₁'	915	873	0.00
6	A₁"	1011	964	0.00
7	A₂'	3130	2986	0.00
8	A₂'	967	923	0.00
9	A₂"	3122	2978	126.28
10	A₂"	1265	1207	47.36
11	A₂"	869	829	6.93
12	E'	3135	2991	65.81
12	E'	3135	2991	65.81
13	E'	3064	2923	80.26
13	E'	3064	2923	80.25
14	E'	1502	1433	0.75
14	E'	1502	1433	0.75
15	E'	1271	1212	3.07
15	E'	1271	1212	3.07
16	E'	1119	1068	0.16
16	E'	1119	1068	0.16
17	E'	921	878	0.82
17	E'	921	878	0.82
18	E'	542	517	0.38
18	E'	542	517	0.38
19	E"	1221	1165	0.00
19	E"	1221	1165	0.00
20	E"	1155	1102	0.00
20	E"	1155	1102	0.00
21	E"	1034	987	0.00
21	E"	1034	987	0.00
22	E"	804	767	0.00
22	E"	804	767	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.935
C2	0.000	1.233	0.000
C3	1.068	-0.617	0.000
C4	-1.068	-0.617	0.000
C5	0.000	0.000	-0.935
H6	0.000	0.000	2.024
H7	0.000	0.000	-2.024
H8	0.904	1.845	0.000
H9	-0.904	1.845	0.000
H10	1.146	-1.705	0.000
H11	2.050	-0.140	0.000
H12	-2.050	-0.140	0.000
H13	-1.146	-1.705	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5473	1.5473	1.5473	1.8691	1.0894	2.9586	2.2572	2.2572	2.2572	2.2572	2.2572	2.2572
C2	1.5473		2.1359	2.1359	1.5473	2.3701	2.3701	1.0914	1.0914	3.1540	2.4674	2.4674	3.1540
C3	1.5473	2.1359		2.1359	1.5473	2.3701	2.3701	2.4674	3.1540	1.0914	1.0914	3.1540	2.4674
C4	1.5473	2.1359	2.1359		1.5473	2.3701	2.3701	3.1540	2.4674	2.4674	3.1540	1.0914	1.0914
C5	1.8691	1.5473	1.5473	1.5473		2.9586	1.0894	2.2572	2.2572	2.2572	2.2572	2.2572	2.2572
H6	1.0894	2.3701	2.3701	2.3701	2.9586		4.0480	2.8841	2.8841	2.8841	2.8841	2.8841	2.8841
H7	2.9586	2.3701	2.3701	2.3701	1.0894	4.0480		2.8841	2.8841	2.8841	2.8841	2.8841	2.8841
H8	2.2572	1.0914	2.4674	3.1540	2.2572	2.8841	2.8841		1.8071	3.5588	2.2927	3.5588	4.0997
H9	2.2572	1.0914	3.1540	2.4674	2.2572	2.8841	2.8841	1.8071		4.0997	3.5588	2.2927	3.5588
H10	2.2572	3.1540	1.0914	2.4674	2.2572	2.8841	2.8841	3.5588	4.0997		1.8071	3.5588	2.2927
H11	2.2572	2.4674	1.0914	3.1540	2.2572	2.8841	2.8841	2.2927	3.5588	1.8071		4.0997	3.5588
H12	2.2572	2.4674	3.1540	1.0914	2.2572	2.8841	2.8841	3.5588	2.2927	3.5588	4.0997		1.8071
H13	2.2572	3.1540	2.4674	1.0914	2.2572	2.8841	2.8841	4.0997	3.5588	2.2927	3.5588	1.8071

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	74.314	C1	C2	H8	116.554
C1	C2	H9	116.554	C1	C3	C5	74.314
C1	C3	H10	116.554	C1	C3	H11	116.554
C1	C4	C5	74.314	C1	C4	H12	116.554
C1	C4	H13	116.554	C2	C1	C3	87.293
C2	C1	C4	87.293	C2	C1	H6	127.157
C2	C5	C3	87.293	C2	C5	C4	87.293
C2	C5	H7	127.157	C3	C1	C4	87.293
C3	C1	H6	127.157	C3	C5	C4	87.293
C3	C5	H7	127.157	C4	C1	H6	127.157
C4	C5	H7	127.157	C5	C2	H8	116.554
C5	C2	H9	116.554	C5	C3	H10	116.554
C5	C3	H11	116.554	C5	C4	H12	116.554
C5	C4	H13	116.554	H8	C2	H9	111.763
H10	C3	H11	111.763	H12	C4	H13	111.763

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

using model chemistry: mPW1PW91/TZVP

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	0.110
2	C	-0.415
3	C	-0.415
4	C	-0.415
5	C	0.110
6	H	0.143
7	H	0.143
8	H	0.123
9	H	0.123
10	H	0.123
11	H	0.123
12	H	0.123
13	H	0.123

<r²>	91.270
(<r²>)^1/2	9.554

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

using model chemistry: mPW1PW91/TZVP

States and conformations

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