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	hartrees
Energy at 0K	-195.086922
Energy at 298.15K
HF Energy	-194.842384
Nuclear repulsion energy	179.317570

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3119	3119	0.00
2	A₁'	3063	3063	0.00
3	A₁'	1566	1566	0.00
4	A₁'	1133	1133	0.00
5	A₁'	915	915	0.00
6	A₁"	1008	1008	0.00
7	A₂'	3123	3123	0.00
8	A₂'	973	973	0.00
9	A₂"	3114	3114	134.45
10	A₂"	1261	1261	39.41
11	A₂"	853	853	5.12
12	E'	3128	3128	73.00
12	E'	3128	3128	73.00
13	E'	3058	3058	80.80
13	E'	3058	3058	80.79
14	E'	1515	1515	0.32
14	E'	1515	1515	0.32
15	E'	1266	1266	2.16
15	E'	1266	1266	2.16
16	E'	1123	1123	0.27
16	E'	1123	1123	0.27
17	E'	909	909	0.42
17	E'	909	909	0.42
18	E'	547	547	0.22
18	E'	547	547	0.22
19	E"	1219	1219	0.00
19	E"	1219	1219	0.00
20	E"	1152	1152	0.00
20	E"	1152	1152	0.00
21	E"	1032	1032	0.00
21	E"	1032	1032	0.00
22	E"	791	791	0.00
22	E"	791	791	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.941
C2	0.000	1.239	0.000
C3	1.073	-0.620	0.000
C4	-1.073	-0.620	0.000
C5	0.000	0.000	-0.941
H6	0.000	0.000	2.031
H7	0.000	0.000	-2.031
H8	0.904	1.852	0.000
H9	-0.904	1.852	0.000
H10	1.152	-1.709	0.000
H11	2.056	-0.143	0.000
H12	-2.056	-0.143	0.000
H13	-1.152	-1.709	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5558	1.5558	1.5558	1.8813	1.0905	2.9718	2.2657	2.2657	2.2657	2.2657	2.2657	2.2657
C2	1.5558		2.1463	2.1463	1.5558	2.3793	2.3793	1.0925	1.0925	3.1655	2.4775	2.4775	3.1655
C3	1.5558	2.1463		2.1463	1.5558	2.3793	2.3793	2.4775	3.1655	1.0925	1.0925	3.1655	2.4775
C4	1.5558	2.1463	2.1463		1.5558	2.3793	2.3793	3.1655	2.4775	2.4775	3.1655	1.0925	1.0925
C5	1.8813	1.5558	1.5558	1.5558		2.9718	1.0905	2.2657	2.2657	2.2657	2.2657	2.2657	2.2657
H6	1.0905	2.3793	2.3793	2.3793	2.9718		4.0623	2.8938	2.8938	2.8938	2.8938	2.8938	2.8938
H7	2.9718	2.3793	2.3793	2.3793	1.0905	4.0623		2.8938	2.8938	2.8938	2.8938	2.8938	2.8938
H8	2.2657	1.0925	2.4775	3.1655	2.2657	2.8938	2.8938		1.8087	3.5701	2.3038	3.5701	4.1124
H9	2.2657	1.0925	3.1655	2.4775	2.2657	2.8938	2.8938	1.8087		4.1124	3.5701	2.3038	3.5701
H10	2.2657	3.1655	1.0925	2.4775	2.2657	2.8938	2.8938	3.5701	4.1124		1.8087	3.5701	2.3038
H11	2.2657	2.4775	1.0925	3.1655	2.2657	2.8938	2.8938	2.3038	3.5701	1.8087		4.1124	3.5701
H12	2.2657	2.4775	3.1655	1.0925	2.2657	2.8938	2.8938	3.5701	2.3038	3.5701	4.1124		1.8087
H13	2.2657	3.1655	2.4775	1.0925	2.2657	2.8938	2.8938	4.1124	3.5701	2.3038	3.5701	1.8087

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	74.404	C1	C2	H8	116.546
C1	C2	H9	116.546	C1	C3	C5	74.404
C1	C3	H10	116.546	C1	C3	H11	116.546
C1	C4	C5	74.404	C1	C4	H12	116.546
C1	C4	H13	116.546	C2	C1	C3	87.228
C2	C1	C4	87.228	C2	C1	H6	127.202
C2	C5	C3	87.228	C2	C5	C4	87.228
C2	C5	H7	127.202	C3	C1	C4	87.228
C3	C1	H6	127.202	C3	C5	C4	87.228
C3	C5	H7	127.202	C4	C1	H6	127.202
C4	C5	H7	127.202	C5	C2	H8	116.546
C5	C2	H9	116.546	C5	C3	H10	116.546
C5	C3	H11	116.546	C5	C4	H12	116.546
C5	C4	H13	116.546	H8	C2	H9	111.736
H10	C3	H11	111.736	H12	C4	H13	111.736

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

using model chemistry: B2PLYP/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	-0.161
2	C	-0.155
3	C	-0.155
4	C	-0.155
5	C	-0.161
6	H	0.083
7	H	0.083
8	H	0.104
9	H	0.104
10	H	0.104
11	H	0.104
12	H	0.104
13	H	0.104

<r²>	92.196
(<r²>)^1/2	9.602

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

using model chemistry: B2PLYP/6-311G**

States and conformations

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