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	hartrees
Energy at 0K	-195.158351
Energy at 298.15K
HF Energy	-195.158351
Nuclear repulsion energy	177.156496

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3013	3007	0.00
2	A₁'	2969	2963	0.00
3	A₁'	1502	1500	0.00
4	A₁'	1079	1077	0.00
5	A₁'	876	874	0.00
6	A₁"	957	955	0.00
7	A₂'	3027	3021	0.00
8	A₂'	928	927	0.00
9	A₂"	3007	3001	157.70
10	A₂"	1195	1193	36.06
11	A₂"	804	802	2.68
12	E'	3032	3026	79.68
12	E'	3032	3026	79.69
13	E'	2964	2959	90.85
13	E'	2964	2959	90.85
14	E'	1455	1452	0.19
14	E'	1455	1452	0.19
15	E'	1200	1198	1.88
15	E'	1200	1198	1.88
16	E'	1072	1070	0.28
16	E'	1072	1070	0.28
17	E'	856	854	0.35
17	E'	856	854	0.35
18	E'	526	525	0.12
18	E'	526	525	0.12
19	E"	1157	1155	0.00
19	E"	1157	1155	0.00
20	E"	1090	1088	0.00
20	E"	1090	1088	0.00
21	E"	980	978	0.00
21	E"	980	978	0.00
22	E"	734	732	0.00
22	E"	734	732	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.951
C2	0.000	1.255	0.000
C3	1.087	-0.627	0.000
C4	-1.087	-0.627	0.000
C5	0.000	0.000	-0.951
H6	0.000	0.000	2.056
H7	0.000	0.000	-2.056
H8	0.913	1.878	0.000
H9	-0.913	1.878	0.000
H10	1.170	-1.730	0.000
H11	2.083	-0.148	0.000
H12	-2.083	-0.148	0.000
H13	-1.170	-1.730	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5744	1.5744	1.5744	1.9019	1.1046	3.0065	2.2944	2.2944	2.2944	2.2944	2.2944	2.2944
C2	1.5744		2.1734	2.1734	1.5744	2.4083	2.4083	1.1053	1.1053	3.2055	2.5113	2.5113	3.2055
C3	1.5744	2.1734		2.1734	1.5744	2.4083	2.4083	2.5113	3.2055	1.1053	1.1053	3.2055	2.5113
C4	1.5744	2.1734	2.1734		1.5744	2.4083	2.4083	3.2055	2.5113	2.5113	3.2055	1.1053	1.1053
C5	1.9019	1.5744	1.5744	1.5744		3.0065	1.1046	2.2944	2.2944	2.2944	2.2944	2.2944	2.2944
H6	1.1046	2.4083	2.4083	2.4083	3.0065		4.1111	2.9301	2.9301	2.9301	2.9301	2.9301	2.9301
H7	3.0065	2.4083	2.4083	2.4083	1.1046	4.1111		2.9301	2.9301	2.9301	2.9301	2.9301	2.9301
H8	2.2944	1.1053	2.5113	3.2055	2.2944	2.9301	2.9301		1.8259	3.6167	2.3397	3.6167	4.1656
H9	2.2944	1.1053	3.2055	2.5113	2.2944	2.9301	2.9301	1.8259		4.1656	3.6167	2.3397	3.6167
H10	2.2944	3.2055	1.1053	2.5113	2.2944	2.9301	2.9301	3.6167	4.1656		1.8259	3.6167	2.3397
H11	2.2944	2.5113	1.1053	3.2055	2.2944	2.9301	2.9301	2.3397	3.6167	1.8259		4.1656	3.6167
H12	2.2944	2.5113	3.2055	1.1053	2.2944	2.9301	2.9301	3.6167	2.3397	3.6167	4.1656		1.8259
H13	2.2944	3.2055	2.5113	1.1053	2.2944	2.9301	2.9301	4.1656	3.6167	2.3397	3.6167	1.8259

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	74.312	C1	C2	H8	116.699
C1	C2	H9	116.699	C1	C3	C5	74.312
C1	C3	H10	116.699	C1	C3	H11	116.699
C1	C4	C5	74.312	C1	C4	H12	116.699
C1	C4	H13	116.699	C2	C1	C3	87.294
C2	C1	C4	87.294	C2	C1	H6	127.156
C2	C5	C3	87.294	C2	C5	C4	87.294
C2	C5	H7	127.156	C3	C1	C4	87.294
C3	C1	H6	127.156	C3	C5	C4	87.294
C3	C5	H7	127.156	C4	C1	H6	127.156
C4	C5	H7	127.156	C5	C2	H8	116.699
C5	C2	H9	116.699	C5	C3	H10	116.699
C5	C3	H11	116.699	C5	C4	H12	116.699
C5	C4	H13	116.699	H8	C2	H9	111.368
H10	C3	H11	111.368	H12	C4	H13	111.368

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

using model chemistry: BLYP/aug-cc-pVDZ

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	1.509
2	C	1.101
3	C	1.101
4	C	1.101
5	C	1.509
6	H	-0.851
7	H	-0.851
8	H	-0.770
9	H	-0.770
10	H	-0.770
11	H	-0.770
12	H	-0.770
13	H	-0.770

<r²>	94.349
(<r²>)^1/2	9.713

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

using model chemistry: BLYP/aug-cc-pVDZ

States and conformations

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