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	hartrees
Energy at 0K	-195.199093
Energy at 298.15K
HF Energy	-195.199093
Nuclear repulsion energy	180.463461

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3125	2996	0.00
2	A₁'	3065	2938	0.00
3	A₁'	1563	1498	0.00
4	A₁'	1155	1107	0.00
5	A₁'	914	876	0.00
6	A₁"	1012	970	0.00
7	A₂'	3125	2996	0.00
8	A₂'	968	928	0.00
9	A₂"	3119	2990	154.19
10	A₂"	1268	1215	45.39
11	A₂"	881	844	7.55
12	E'	3131	3001	82.97
12	E'	3131	3001	82.97
13	E'	3061	2934	92.30
13	E'	3061	2934	92.29
14	E'	1509	1447	0.46
14	E'	1509	1447	0.46
15	E'	1275	1223	3.27
15	E'	1275	1223	3.27
16	E'	1121	1075	0.23
16	E'	1121	1075	0.23
17	E'	931	892	0.57
17	E'	931	892	0.57
18	E'	538	515	0.28
18	E'	538	515	0.28
19	E"	1216	1166	0.00
19	E"	1216	1166	0.00
20	E"	1158	1110	0.00
20	E"	1158	1110	0.00
21	E"	1033	990	0.00
21	E"	1033	990	0.00
22	E"	819	785	0.00
22	E"	819	785	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.934
C2	0.000	1.229	0.000
C3	1.064	-0.614	0.000
C4	-1.064	-0.614	0.000
C5	0.000	0.000	-0.934
H6	0.000	0.000	2.024
H7	0.000	0.000	-2.024
H8	0.903	1.843	0.000
H9	-0.903	1.843	0.000
H10	1.144	-1.703	0.000
H11	2.047	-0.139	0.000
H12	-2.047	-0.139	0.000
H13	-1.144	-1.703	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5434	1.5434	1.5434	1.8674	1.0898	2.9573	2.2544	2.2544	2.2544	2.2544	2.2544	2.2544
C2	1.5434		2.1285	2.1285	1.5434	2.3674	2.3674	1.0917	1.0917	3.1474	2.4624	2.4624	3.1474
C3	1.5434	2.1285		2.1285	1.5434	2.3674	2.3674	2.4624	3.1474	1.0917	1.0917	3.1474	2.4624
C4	1.5434	2.1285	2.1285		1.5434	2.3674	2.3674	3.1474	2.4624	2.4624	3.1474	1.0917	1.0917
C5	1.8674	1.5434	1.5434	1.5434		2.9573	1.0898	2.2544	2.2544	2.2544	2.2544	2.2544	2.2544
H6	1.0898	2.3674	2.3674	2.3674	2.9573		4.0471	2.8818	2.8818	2.8818	2.8818	2.8818	2.8818
H7	2.9573	2.3674	2.3674	2.3674	1.0898	4.0471		2.8818	2.8818	2.8818	2.8818	2.8818	2.8818
H8	2.2544	1.0917	2.4624	3.1474	2.2544	2.8818	2.8818		1.8056	3.5540	2.2887	3.5540	4.0943
H9	2.2544	1.0917	3.1474	2.4624	2.2544	2.8818	2.8818	1.8056		4.0943	3.5540	2.2887	3.5540
H10	2.2544	3.1474	1.0917	2.4624	2.2544	2.8818	2.8818	3.5540	4.0943		1.8056	3.5540	2.2887
H11	2.2544	2.4624	1.0917	3.1474	2.2544	2.8818	2.8818	2.2887	3.5540	1.8056		4.0943	3.5540
H12	2.2544	2.4624	3.1474	1.0917	2.2544	2.8818	2.8818	3.5540	2.2887	3.5540	4.0943		1.8056
H13	2.2544	3.1474	2.4624	1.0917	2.2544	2.8818	2.8818	4.0943	3.5540	2.2887	3.5540	1.8056

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	74.457	C1	C2	H8	116.593
C1	C2	H9	116.593	C1	C3	C5	74.457
C1	C3	H10	116.594	C1	C3	H11	116.593
C1	C4	C5	74.457	C1	C4	H12	116.593
C1	C4	H13	116.594	C2	C1	C3	87.190
C2	C1	C4	87.190	C2	C1	H6	127.229
C2	C5	C3	87.190	C2	C5	C4	87.190
C2	C5	H7	127.229	C3	C1	C4	87.190
C3	C1	H6	127.229	C3	C5	C4	87.190
C3	C5	H7	127.229	C4	C1	H6	127.229
C4	C5	H7	127.229	C5	C2	H8	116.593
C5	C2	H9	116.593	C5	C3	H10	116.594
C5	C3	H11	116.593	C5	C4	H12	116.593
C5	C4	H13	116.594	H8	C2	H9	111.581
H10	C3	H11	111.581	H12	C4	H13	111.581

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

using model chemistry: B1B95/6-311G*

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	-0.235
2	C	-0.375
3	C	-0.375
4	C	-0.375
5	C	-0.235
6	H	0.171
7	H	0.171
8	H	0.209
9	H	0.209
10	H	0.209
11	H	0.209
12	H	0.209
13	H	0.209

<r²>	91.000
(<r²>)^1/2	9.539

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

using model chemistry: B1B95/6-311G*

States and conformations

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