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	hartrees
Energy at 0K	-195.037858
Energy at 298.15K
HF Energy	-194.805915
Nuclear repulsion energy	178.778542

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3124	2992	0.00
2	A₁'	3067	2938	0.00
3	A₁'	1538	1473	0.00
4	A₁'	1135	1087	0.00
5	A₁'	915	876	0.00
6	A₁"	995	952	0.00
7	A₂'	3133	3000	0.00
8	A₂'	954	914	0.00
9	A₂"	3118	2986	123.70
10	A₂"	1256	1203	27.58
11	A₂"	852	816	3.55
12	E'	3138	3006	65.27
12	E'	3138	3006	65.28
13	E'	3063	2933	74.02
13	E'	3063	2933	74.02
14	E'	1486	1423	0.10
14	E'	1486	1423	0.10
15	E'	1264	1211	1.44
15	E'	1264	1211	1.44
16	E'	1112	1065	0.48
16	E'	1112	1065	0.48
17	E'	908	870	0.31
17	E'	908	870	0.31
18	E'	539	516	0.26
18	E'	539	516	0.26
19	E"	1206	1155	0.00
19	E"	1206	1155	0.00
20	E"	1147	1098	0.00
20	E"	1147	1098	0.00
21	E"	1020	977	0.00
21	E"	1020	977	0.00
22	E"	793	759	0.00
22	E"	793	759	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.943
C2	0.000	1.241	0.000
C3	1.075	-0.620	0.000
C4	-1.075	-0.620	0.000
C5	0.000	0.000	-0.943
H6	0.000	0.000	2.042
H7	0.000	0.000	-2.042
H8	0.911	1.859	0.000
H9	-0.911	1.859	0.000
H10	1.155	-1.718	0.000
H11	2.065	-0.141	0.000
H12	-2.065	-0.141	0.000
H13	-1.155	-1.718	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5583	1.5583	1.5583	1.8857	1.0994	2.9850	2.2748	2.2748	2.2748	2.2748	2.2748	2.2748
C2	1.5583		2.1491	2.1491	1.5583	2.3896	2.3896	1.1009	1.1009	3.1764	2.4849	2.4849	3.1764
C3	1.5583	2.1491		2.1491	1.5583	2.3896	2.3896	2.4849	3.1764	1.1009	1.1009	3.1764	2.4849
C4	1.5583	2.1491	2.1491		1.5583	2.3896	2.3896	3.1764	2.4849	2.4849	3.1764	1.1009	1.1009
C5	1.8857	1.5583	1.5583	1.5583		2.9850	1.0994	2.2748	2.2748	2.2748	2.2748	2.2748	2.2748
H6	1.0994	2.3896	2.3896	2.3896	2.9850		4.0844	2.9080	2.9080	2.9080	2.9080	2.9080	2.9080
H7	2.9850	2.3896	2.3896	2.3896	1.0994	4.0844		2.9080	2.9080	2.9080	2.9080	2.9080	2.9080
H8	2.2748	1.1009	2.4849	3.1764	2.2748	2.9080	2.9080		1.8217	3.5858	2.3092	3.5858	4.1310
H9	2.2748	1.1009	3.1764	2.4849	2.2748	2.9080	2.9080	1.8217		4.1310	3.5858	2.3092	3.5858
H10	2.2748	3.1764	1.1009	2.4849	2.2748	2.9080	2.9080	3.5858	4.1310		1.8217	3.5858	2.3092
H11	2.2748	2.4849	1.1009	3.1764	2.2748	2.9080	2.9080	2.3092	3.5858	1.8217		4.1310	3.5858
H12	2.2748	2.4849	3.1764	1.1009	2.2748	2.9080	2.9080	3.5858	2.3092	3.5858	4.1310		1.8217
H13	2.2748	3.1764	2.4849	1.1009	2.2748	2.9080	2.9080	4.1310	3.5858	2.3092	3.5858	1.8217

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	74.460	C1	C2	H8	116.564
C1	C2	H9	116.564	C1	C3	C5	74.460
C1	C3	H10	116.564	C1	C3	H11	116.564
C1	C4	C5	74.460	C1	C4	H12	116.564
C1	C4	H13	116.564	C2	C1	C3	87.188
C2	C1	C4	87.188	C2	C1	H6	127.230
C2	C5	C3	87.188	C2	C5	C4	87.188
C2	C5	H7	127.230	C3	C1	C4	87.188
C3	C1	H6	127.230	C3	C5	C4	87.188
C3	C5	H7	127.230	C4	C1	H6	127.230
C4	C5	H7	127.230	C5	C2	H8	116.564
C5	C2	H9	116.564	C5	C3	H10	116.564
C5	C3	H11	116.564	C5	C4	H12	116.564
C5	C4	H13	116.564	H8	C2	H9	111.659
H10	C3	H11	111.659	H12	C4	H13	111.659

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

using model chemistry: B2PLYP/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	-0.088
2	C	0.067
3	C	0.067
4	C	0.067
5	C	-0.088
6	H	-0.032
7	H	-0.032
8	H	0.007
9	H	0.007
10	H	0.007
11	H	0.007
12	H	0.007
13	H	0.007

<r²>	92.628
(<r²>)^1/2	9.624

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

using model chemistry: B2PLYP/cc-pVDZ

States and conformations

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