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	hartrees
Energy at 0K	-195.235462
Energy at 298.15K
HF Energy	-195.235462
Nuclear repulsion energy	179.978937

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3143	2990	0.00
2	A₁'	3081	2932	0.00
3	A₁'	1570	1494	0.00
4	A₁'	1151	1095	0.00
5	A₁'	916	872	0.00
6	A₁"	1011	962	0.00
7	A₂'	3145	2993	0.00
8	A₂'	975	928	0.00
9	A₂"	3138	2986	127.95
10	A₂"	1278	1216	34.92
11	A₂"	879	837	4.95
12	E'	3150	2997	64.42
12	E'	3150	2997	64.43
13	E'	3077	2928	76.83
13	E'	3077	2928	76.82
14	E'	1515	1442	0.15
14	E'	1515	1442	0.15
15	E'	1287	1225	1.69
15	E'	1287	1225	1.69
16	E'	1128	1073	0.37
16	E'	1128	1073	0.37
17	E'	932	887	0.43
17	E'	932	887	0.43
18	E'	545	519	0.28
18	E'	545	519	0.27
19	E"	1226	1167	0.00
19	E"	1226	1167	0.00
20	E"	1165	1109	0.00
20	E"	1165	1109	0.00
21	E"	1041	991	0.00
21	E"	1041	991	0.00
22	E"	817	778	0.00
22	E"	817	778	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.935
C2	0.000	1.233	0.000
C3	1.068	-0.617	0.000
C4	-1.068	-0.617	0.000
C5	0.000	0.000	-0.935
H6	0.000	0.000	2.027
H7	0.000	0.000	-2.027
H8	0.904	1.849	0.000
H9	-0.904	1.849	0.000
H10	1.149	-1.707	0.000
H11	2.053	-0.142	0.000
H12	-2.053	-0.142	0.000
H13	-1.149	-1.707	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5476	1.5476	1.5476	1.8705	1.0916	2.9621	2.2607	2.2607	2.2607	2.2607	2.2607	2.2607
C2	1.5476		2.1358	2.1358	1.5476	2.3724	2.3724	1.0939	1.0939	3.1571	2.4710	2.4710	3.1571
C3	1.5476	2.1358		2.1358	1.5476	2.3724	2.3724	2.4710	3.1571	1.0939	1.0939	3.1571	2.4710
C4	1.5476	2.1358	2.1358		1.5476	2.3724	2.3724	3.1571	2.4710	2.4710	3.1571	1.0939	1.0939
C5	1.8705	1.5476	1.5476	1.5476		2.9621	1.0916	2.2607	2.2607	2.2607	2.2607	2.2607	2.2607
H6	1.0916	2.3724	2.3724	2.3724	2.9621		4.0536	2.8886	2.8886	2.8886	2.8886	2.8886	2.8886
H7	2.9621	2.3724	2.3724	2.3724	1.0916	4.0536		2.8886	2.8886	2.8886	2.8886	2.8886	2.8886
H8	2.2607	1.0939	2.4710	3.1571	2.2607	2.8886	2.8886		1.8080	3.5648	2.2986	3.5648	4.1066
H9	2.2607	1.0939	3.1571	2.4710	2.2607	2.8886	2.8886	1.8080		4.1066	3.5648	2.2986	3.5648
H10	2.2607	3.1571	1.0939	2.4710	2.2607	2.8886	2.8886	3.5648	4.1066		1.8080	3.5648	2.2986
H11	2.2607	2.4710	1.0939	3.1571	2.2607	2.8886	2.8886	2.2986	3.5648	1.8080		4.1066	3.5648
H12	2.2607	2.4710	3.1571	1.0939	2.2607	2.8886	2.8886	3.5648	2.2986	3.5648	4.1066		1.8080
H13	2.2607	3.1571	2.4710	1.0939	2.2607	2.8886	2.8886	4.1066	3.5648	2.2986	3.5648	1.8080

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	74.358	C1	C2	H8	116.656
C1	C2	H9	116.656	C1	C3	C5	74.358
C1	C3	H10	116.656	C1	C3	H11	116.656
C1	C4	C5	74.358	C1	C4	H12	116.656
C1	C4	H13	116.656	C2	C1	C3	87.262
C2	C1	C4	87.262	C2	C1	H6	127.179
C2	C5	C3	87.262	C2	C5	C4	87.262
C2	C5	H7	127.179	C3	C1	C4	87.262
C3	C1	H6	127.179	C3	C5	C4	87.262
C3	C5	H7	127.179	C4	C1	H6	127.179
C4	C5	H7	127.179	C5	C2	H8	116.656
C5	C2	H9	116.656	C5	C3	H10	116.656
C5	C3	H11	116.656	C5	C4	H12	116.656
C5	C4	H13	116.656	H8	C2	H9	111.463
H10	C3	H11	111.463	H12	C4	H13	111.463

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

using model chemistry: mPW1PW91/6-31G**

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	-0.105
2	C	-0.230
3	C	-0.230
4	C	-0.230
5	C	-0.105
6	H	0.099
7	H	0.099
8	H	0.117
9	H	0.117
10	H	0.117
11	H	0.117
12	H	0.117
13	H	0.117

<r²>	91.082
(<r²>)^1/2	9.544

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

using model chemistry: mPW1PW91/6-31G**

States and conformations

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