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	hartrees
Energy at 0K	-195.019524
Energy at 298.15K
HF Energy	-194.796498
Nuclear repulsion energy	179.512638

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3145	2984	0.00
2	A₁'	3091	2933	0.00
3	A₁'	1597	1515	0.00
4	A₁'	1146	1087	0.00
5	A₁'	923	876	0.00
6	A₁"	1017	965	0.00
7	A₂'	3148	2986	0.00
8	A₂'	991	940	0.00
9	A₂"	3140	2979	129.52
10	A₂"	1285	1219	29.21
11	A₂"	867	822	3.72
12	E'	3153	2992	68.32
12	E'	3153	2992	68.32
13	E'	3087	2928	72.78
13	E'	3087	2928	72.77
14	E'	1547	1468	0.00
14	E'	1547	1468	0.00
15	E'	1289	1223	1.10
15	E'	1289	1223	1.10
16	E'	1140	1082	0.41
16	E'	1140	1082	0.41
17	E'	922	875	0.33
17	E'	922	875	0.33
18	E'	555	527	0.23
18	E'	555	527	0.23
19	E"	1236	1173	0.00
19	E"	1236	1173	0.00
20	E"	1172	1112	0.00
20	E"	1172	1112	0.00
21	E"	1046	992	0.00
21	E"	1046	992	0.00
22	E"	804	763	0.00
22	E"	804	763	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.939
C2	0.000	1.237	0.000
C3	1.071	-0.618	0.000
C4	-1.071	-0.618	0.000
C5	0.000	0.000	-0.939
H6	0.000	0.000	2.031
H7	0.000	0.000	-2.031
H8	0.904	1.853	0.000
H9	-0.904	1.853	0.000
H10	1.153	-1.709	0.000
H11	2.057	-0.144	0.000
H12	-2.057	-0.144	0.000
H13	-1.153	-1.709	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5526	1.5526	1.5526	1.8774	1.0924	2.9698	2.2657	2.2657	2.2657	2.2657	2.2657	2.2657
C2	1.5526		2.1421	2.1421	1.5526	2.3780	2.3780	1.0941	1.0941	3.1638	2.4775	2.4775	3.1638
C3	1.5526	2.1421		2.1421	1.5526	2.3780	2.3780	2.4775	3.1638	1.0941	1.0941	3.1638	2.4775
C4	1.5526	2.1421	2.1421		1.5526	2.3780	2.3780	3.1638	2.4775	2.4775	3.1638	1.0941	1.0941
C5	1.8774	1.5526	1.5526	1.5526		2.9698	1.0924	2.2657	2.2657	2.2657	2.2657	2.2657	2.2657
H6	1.0924	2.3780	2.3780	2.3780	2.9698		4.0622	2.8944	2.8944	2.8944	2.8944	2.8944	2.8944
H7	2.9698	2.3780	2.3780	2.3780	1.0924	4.0622		2.8944	2.8944	2.8944	2.8944	2.8944	2.8944
H8	2.2657	1.0941	2.4775	3.1638	2.2657	2.8944	2.8944		1.8075	3.5716	2.3066	3.5716	4.1140
H9	2.2657	1.0941	3.1638	2.4775	2.2657	2.8944	2.8944	1.8075		4.1140	3.5716	2.3066	3.5716
H10	2.2657	3.1638	1.0941	2.4775	2.2657	2.8944	2.8944	3.5716	4.1140		1.8074	3.5716	2.3066
H11	2.2657	2.4775	1.0941	3.1638	2.2657	2.8944	2.8944	2.3066	3.5716	1.8074		4.1140	3.5716
H12	2.2657	2.4775	3.1638	1.0941	2.2657	2.8944	2.8944	3.5716	2.3066	3.5716	4.1140		1.8074
H13	2.2657	3.1638	2.4775	1.0941	2.2657	2.8944	2.8944	4.1140	3.5716	2.3066	3.5716	1.8074

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	74.398	C1	C2	H8	116.679
C1	C2	H9	116.679	C1	C3	C5	74.398
C1	C3	H10	116.679	C1	C3	H11	116.679
C1	C4	C5	74.398	C1	C4	H12	116.679
C1	C4	H13	116.679	C2	C1	C3	87.232
C2	C1	C4	87.232	C2	C1	H6	127.199
C2	C5	C3	87.232	C2	C5	C4	87.232
C2	C5	H7	127.199	C3	C1	C4	87.232
C3	C1	H6	127.199	C3	C5	C4	87.232
C3	C5	H7	127.199	C4	C1	H6	127.199
C4	C5	H7	127.199	C5	C2	H8	116.679
C5	C2	H9	116.679	C5	C3	H10	116.679
C5	C3	H11	116.679	C5	C4	H12	116.679
C5	C4	H13	116.679	H8	C2	H9	111.379
H10	C3	H11	111.379	H12	C4	H13	111.379

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

using model chemistry: B2PLYP=FULLultrafine/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	-0.094
2	C	-0.298
3	C	-0.298
4	C	-0.298
5	C	-0.094
6	H	0.129
7	H	0.129
8	H	0.138
9	H	0.138
10	H	0.138
11	H	0.138
12	H	0.138
13	H	0.138

<r²>	91.729
(<r²>)^1/2	9.578

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

using model chemistry: B2PLYP=FULLultrafine/6-31G*

States and conformations

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