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	hartrees
Energy at 0K	-195.206145
Energy at 298.15K
HF Energy	-195.206145
Nuclear repulsion energy	177.854980

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3015	3008	0.00
2	A₁'	2970	2963	0.00
3	A₁'	1514	1511	0.00
4	A₁'	1077	1075	0.00
5	A₁'	880	878	0.00
6	A₁"	971	969	0.00
7	A₂'	3022	3015	0.00
8	A₂'	943	941	0.00
9	A₂"	3010	3003	149.20
10	A₂"	1204	1201	40.45
11	A₂"	806	804	3.89
12	E'	3028	3020	77.33
12	E'	3028	3020	77.33
13	E'	2965	2957	88.43
13	E'	2965	2957	88.43
14	E'	1466	1463	0.15
14	E'	1466	1463	0.15
15	E'	1208	1205	1.92
15	E'	1208	1205	1.92
16	E'	1083	1080	0.12
16	E'	1083	1080	0.12
17	E'	857	855	0.53
17	E'	857	855	0.53
18	E'	528	527	0.26
18	E'	528	527	0.26
19	E"	1174	1171	0.00
19	E"	1174	1171	0.00
20	E"	1102	1099	0.00
20	E"	1102	1099	0.00
21	E"	994	992	0.00
21	E"	994	992	0.00
22	E"	730	728	0.00
22	E"	730	728	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.947
C2	0.000	1.252	0.000
C3	1.084	-0.626	0.000
C4	-1.084	-0.626	0.000
C5	0.000	0.000	-0.947
H6	0.000	0.000	2.044
H7	0.000	0.000	-2.044
H8	0.908	1.869	0.000
H9	-0.908	1.869	0.000
H10	1.164	-1.721	0.000
H11	2.072	-0.148	0.000
H12	-2.072	-0.148	0.000
H13	-1.164	-1.721	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5697	1.5697	1.5697	1.8948	1.0966	2.9913	2.2833	2.2833	2.2833	2.2833	2.2833	2.2833
C2	1.5697		2.1677	2.1677	1.5697	2.3967	2.3967	1.0979	1.0979	3.1921	2.5004	2.5004	3.1921
C3	1.5697	2.1677		2.1677	1.5697	2.3967	2.3967	2.5004	3.1921	1.0979	1.0979	3.1921	2.5004
C4	1.5697	2.1677	2.1677		1.5697	2.3967	2.3967	3.1921	2.5004	2.5004	3.1921	1.0979	1.0979
C5	1.8948	1.5697	1.5697	1.5697		2.9913	1.0966	2.2833	2.2833	2.2833	2.2833	2.2833	2.2833
H6	1.0966	2.3967	2.3967	2.3967	2.9913		4.0879	2.9144	2.9144	2.9144	2.9144	2.9144	2.9144
H7	2.9913	2.3967	2.3967	2.3967	1.0966	4.0879		2.9144	2.9144	2.9144	2.9144	2.9144	2.9144
H8	2.2833	1.0979	2.5004	3.1921	2.2833	2.9144	2.9144		1.8164	3.5984	2.3281	3.5984	4.1445
H9	2.2833	1.0979	3.1921	2.5004	2.2833	2.9144	2.9144	1.8164		4.1445	3.5984	2.3281	3.5984
H10	2.2833	3.1921	1.0979	2.5004	2.2833	2.9144	2.9144	3.5984	4.1445		1.8164	3.5984	2.3281
H11	2.2833	2.5004	1.0979	3.1921	2.2833	2.9144	2.9144	2.3281	3.5984	1.8164		4.1445	3.5984
H12	2.2833	2.5004	3.1921	1.0979	2.2833	2.9144	2.9144	3.5984	2.3281	3.5984	4.1445		1.8164
H13	2.2833	3.1921	2.5004	1.0979	2.2833	2.9144	2.9144	4.1445	3.5984	2.3281	3.5984	1.8164

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	74.251	C1	C2	H8	116.618
C1	C2	H9	116.618	C1	C3	C5	74.251
C1	C3	H10	116.618	C1	C3	H11	116.618
C1	C4	C5	74.251	C1	C4	H12	116.618
C1	C4	H13	116.618	C2	C1	C3	87.339
C2	C1	C4	87.339	C2	C1	H6	127.125
C2	C5	C3	87.339	C2	C5	C4	87.339
C2	C5	H7	127.125	C3	C1	C4	87.339
C3	C1	H6	127.125	C3	C5	C4	87.339
C3	C5	H7	127.125	C4	C1	H6	127.125
C4	C5	H7	127.125	C5	C2	H8	116.618
C5	C2	H9	116.618	C5	C3	H10	116.618
C5	C3	H11	116.618	C5	C4	H12	116.618
C5	C4	H13	116.618	H8	C2	H9	111.619
H10	C3	H11	111.619	H12	C4	H13	111.619

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

using model chemistry: BLYP/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	0.107
2	C	-0.386
3	C	-0.386
4	C	-0.386
5	C	0.107
6	H	0.125
7	H	0.125
8	H	0.116
9	H	0.116
10	H	0.116
11	H	0.116
12	H	0.116
13	H	0.116

<r²>	93.611
(<r²>)^1/2	9.675

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

using model chemistry: BLYP/TZVP

States and conformations

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