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	hartrees
Energy at 0K	-195.152292
Energy at 298.15K
HF Energy	-195.152292
Nuclear repulsion energy	177.720312

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3019	3002	0.00
2	A₁'	2969	2953	0.00
3	A₁'	1510	1502	0.00
4	A₁'	1081	1075	0.00
5	A₁'	879	874	0.00
6	A₁"	967	962	0.00
7	A₂'	3024	3008	0.00
8	A₂'	936	931	0.00
9	A₂"	3012	2995	148.55
10	A₂"	1211	1204	19.61
11	A₂"	817	812	1.80
12	E'	3030	3013	70.37
12	E'	3030	3013	70.37
13	E'	2964	2948	81.72
13	E'	2964	2948	81.72
14	E'	1459	1451	0.05
14	E'	1459	1451	0.05
15	E'	1218	1212	0.54
15	E'	1218	1212	0.54
16	E'	1085	1079	0.50
16	E'	1085	1079	0.50
17	E'	869	864	0.11
17	E'	869	864	0.11
18	E'	524	521	0.21
18	E'	524	521	0.21
19	E"	1166	1159	0.00
19	E"	1166	1159	0.00
20	E"	1106	1100	0.00
20	E"	1106	1100	0.00
21	E"	993	988	0.00
21	E"	993	988	0.00
22	E"	742	738	0.00
22	E"	742	738	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.948
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	-0.948
H6	0.000	0.000	2.046
H7	0.000	0.000	-2.046
H8	0.909	1.872	0.000
H9	-0.909	1.872	0.000
H10	1.166	-1.724	0.000
H11	2.076	-0.148	0.000
H12	-2.076	-0.148	0.000
H13	-1.166	-1.724	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5701	1.5701	1.5701	1.8952	1.0981	2.9934	2.2866	2.2866	2.2866	2.2866	2.2866	2.2866
C2	1.5701		2.1683	2.1683	1.5701	2.3984	2.3984	1.1007	1.1007	3.1958	2.5038	2.5038	3.1958
C3	1.5701	2.1683		2.1683	1.5701	2.3984	2.3984	2.5038	3.1958	1.1007	1.1007	3.1958	2.5038
C4	1.5701	2.1683	2.1683		1.5701	2.3984	2.3984	3.1958	2.5038	2.5038	3.1958	1.1007	1.1007
C5	1.8952	1.5701	1.5701	1.5701		2.9934	1.0981	2.2866	2.2866	2.2866	2.2866	2.2866	2.2866
H6	1.0981	2.3984	2.3984	2.3984	2.9934		4.0915	2.9182	2.9182	2.9182	2.9182	2.9182	2.9182
H7	2.9934	2.3984	2.3984	2.3984	1.0981	4.0915		2.9182	2.9182	2.9182	2.9182	2.9182	2.9182
H8	2.2866	1.1007	2.5038	3.1958	2.2866	2.9182	2.9182		1.8190	3.6044	2.3325	3.6044	4.1515
H9	2.2866	1.1007	3.1958	2.5038	2.2866	2.9182	2.9182	1.8190		4.1515	3.6044	2.3325	3.6044
H10	2.2866	3.1958	1.1007	2.5038	2.2866	2.9182	2.9182	3.6044	4.1515		1.8190	3.6044	2.3325
H11	2.2866	2.5038	1.1007	3.1958	2.2866	2.9182	2.9182	2.3325	3.6044	1.8190		4.1515	3.6044
H12	2.2866	2.5038	3.1958	1.1007	2.2866	2.9182	2.9182	3.6044	2.3325	3.6044	4.1515		1.8190
H13	2.2866	3.1958	2.5038	1.1007	2.2866	2.9182	2.9182	4.1515	3.6044	2.3325	3.6044	1.8190

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	74.250	C1	C2	H8	116.684
C1	C2	H9	116.684	C1	C3	C5	74.250
C1	C3	H10	116.684	C1	C3	H11	116.684
C1	C4	C5	74.250	C1	C4	H12	116.684
C1	C4	H13	116.684	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	116.684
C5	C2	H9	116.684	C5	C3	H10	116.684
C5	C3	H11	116.684	C5	C4	H12	116.684
C5	C4	H13	116.684	H8	C2	H9	111.443
H10	C3	H11	111.443	H12	C4	H13	111.443

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

using model chemistry: BLYP/6-31G(2df,p)

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	0.002
2	C	-0.168
3	C	-0.168
4	C	-0.168
5	C	0.002
6	H	0.044
7	H	0.044
8	H	0.069
9	H	0.069
10	H	0.069
11	H	0.069
12	H	0.069
13	H	0.069

<r²>	93.217
(<r²>)^1/2	9.655

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

using model chemistry: BLYP/6-31G(2df,p)

States and conformations

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