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	hartrees
Energy at 0K	-195.062085
Energy at 298.15K
HF Energy	-195.062085
Nuclear repulsion energy	179.967963

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3120	2990	0.00
2	A₁'	3061	2934	0.00
3	A₁'	1563	1498	0.00
4	A₁'	1151	1103	0.00
5	A₁'	915	877	0.00
6	A₁"	1010	968	0.00
7	A₂'	3120	2991	0.00
8	A₂'	971	931	0.00
9	A₂"	3114	2985	150.74
10	A₂"	1265	1213	47.43
11	A₂"	875	839	7.77
12	E'	3126	2996	79.43
12	E'	3126	2996	79.43
13	E'	3056	2929	88.92
13	E'	3056	2929	88.92
14	E'	1509	1446	0.71
14	E'	1509	1446	0.71
15	E'	1273	1220	3.36
15	E'	1273	1220	3.36
16	E'	1124	1077	0.12
16	E'	1124	1077	0.12
17	E'	926	888	0.71
17	E'	926	888	0.71
18	E'	545	522	0.33
18	E'	545	522	0.33
19	E"	1215	1165	0.00
19	E"	1215	1165	0.00
20	E"	1157	1109	0.00
20	E"	1157	1109	0.00
21	E"	1032	989	0.00
21	E"	1032	989	0.00
22	E"	813	779	0.00
22	E"	813	779	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.936
C2	0.000	1.233	0.000
C3	1.067	-0.616	0.000
C4	-1.067	-0.616	0.000
C5	0.000	0.000	-0.936
H6	0.000	0.000	2.029
H7	0.000	0.000	-2.029
H8	0.904	1.849	0.000
H9	-0.904	1.849	0.000
H10	1.149	-1.708	0.000
H11	2.053	-0.141	0.000
H12	-2.053	-0.141	0.000
H13	-1.149	-1.708	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5475	1.5475	1.5475	1.8716	1.0927	2.9643	2.2609	2.2609	2.2609	2.2609	2.2609	2.2609
C2	1.5475		2.1348	2.1348	1.5475	2.3736	2.3736	1.0944	1.0944	3.1567	2.4705	2.4705	3.1567
C3	1.5475	2.1348		2.1348	1.5475	2.3736	2.3736	2.4705	3.1567	1.0944	1.0944	3.1567	2.4705
C4	1.5475	2.1348	2.1348		1.5475	2.3736	2.3736	3.1567	2.4705	2.4705	3.1567	1.0944	1.0944
C5	1.8716	1.5475	1.5475	1.5475		2.9643	1.0927	2.2609	2.2609	2.2609	2.2609	2.2609	2.2609
H6	1.0927	2.3736	2.3736	2.3736	2.9643		4.0570	2.8898	2.8898	2.8898	2.8898	2.8898	2.8898
H7	2.9643	2.3736	2.3736	2.3736	1.0927	4.0570		2.8898	2.8898	2.8898	2.8898	2.8898	2.8898
H8	2.2609	1.0944	2.4705	3.1567	2.2609	2.8898	2.8898		1.8088	3.5649	2.2979	3.5649	4.1067
H9	2.2609	1.0944	3.1567	2.4705	2.2609	2.8898	2.8898	1.8088		4.1067	3.5649	2.2979	3.5649
H10	2.2609	3.1567	1.0944	2.4705	2.2609	2.8898	2.8898	3.5649	4.1067		1.8088	3.5649	2.2979
H11	2.2609	2.4705	1.0944	3.1567	2.2609	2.8898	2.8898	2.2979	3.5649	1.8088		4.1067	3.5649
H12	2.2609	2.4705	3.1567	1.0944	2.2609	2.8898	2.8898	3.5649	2.2979	3.5649	4.1067		1.8088
H13	2.2609	3.1567	2.4705	1.0944	2.2609	2.8898	2.8898	4.1067	3.5649	2.2979	3.5649	1.8088

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	74.415	C1	C2	H8	116.648
C1	C2	H9	116.648	C1	C3	C5	74.415
C1	C3	H10	116.648	C1	C3	H11	116.648
C1	C4	C5	74.415	C1	C4	H12	116.648
C1	C4	H13	116.648	C2	C1	C3	87.220
C2	C1	C4	87.220	C2	C1	H6	127.207
C2	C5	C3	87.220	C2	C5	C4	87.220
C2	C5	H7	127.207	C3	C1	C4	87.220
C3	C1	H6	127.207	C3	C5	C4	87.220
C3	C5	H7	127.207	C4	C1	H6	127.207
C4	C5	H7	127.207	C5	C2	H8	116.648
C5	C2	H9	116.648	C5	C3	H10	116.648
C5	C3	H11	116.648	C5	C4	H12	116.648
C5	C4	H13	116.648	H8	C2	H9	111.456
H10	C3	H11	111.456	H12	C4	H13	111.456

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

using model chemistry: PBE1PBE/6-311G*

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	-0.245
2	C	-0.376
3	C	-0.376
4	C	-0.376
5	C	-0.245
6	H	0.173
7	H	0.173
8	H	0.212
9	H	0.212
10	H	0.212
11	H	0.212
12	H	0.212
13	H	0.212

<r²>	91.449
(<r²>)^1/2	9.563

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

using model chemistry: PBE1PBE/6-311G*

States and conformations

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