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	hartrees
Energy at 0K	-195.198127
Energy at 298.15K
HF Energy	-195.198127
Nuclear repulsion energy	179.629240

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3124	2989	0.00
2	A₁'	3067	2934	0.00
3	A₁'	1576	1507	0.00
4	A₁'	1144	1095	0.00
5	A₁'	911	871	0.00
6	A₁"	1007	964	0.00
7	A₂'	3126	2990	0.00
8	A₂'	977	935	0.00
9	A₂"	3119	2984	139.63
10	A₂"	1272	1217	35.06
11	A₂"	873	835	4.85
12	E'	3130	2995	69.70
12	E'	3130	2995	69.70
13	E'	3064	2931	79.96
13	E'	3064	2931	79.96
14	E'	1523	1457	0.05
14	E'	1523	1457	0.05
15	E'	1279	1224	1.63
15	E'	1279	1224	1.63
16	E'	1127	1078	0.29
16	E'	1127	1078	0.29
17	E'	924	884	0.45
17	E'	924	884	0.45
18	E'	545	521	0.27
18	E'	545	521	0.27
19	E"	1220	1167	0.00
19	E"	1220	1167	0.00
20	E"	1160	1110	0.00
20	E"	1160	1110	0.00
21	E"	1035	990	0.00
21	E"	1035	990	0.00
22	E"	809	774	0.00
22	E"	809	774	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.937
C2	0.000	1.235	0.000
C3	1.070	-0.618	0.000
C4	-1.070	-0.618	0.000
C5	0.000	0.000	-0.937
H6	0.000	0.000	2.031
H7	0.000	0.000	-2.031
H8	0.906	1.853	0.000
H9	-0.906	1.853	0.000
H10	1.152	-1.711	0.000
H11	2.058	-0.142	0.000
H12	-2.058	-0.142	0.000
H13	-1.152	-1.711	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5504	1.5504	1.5504	1.8737	1.0944	2.9681	2.2655	2.2655	2.2655	2.2655	2.2655	2.2655
C2	1.5504		2.1396	2.1396	1.5504	2.3774	2.3774	1.0964	1.0964	3.1635	2.4764	2.4764	3.1635
C3	1.5504	2.1396		2.1396	1.5504	2.3774	2.3774	2.4764	3.1635	1.0964	1.0964	3.1635	2.4764
C4	1.5504	2.1396	2.1396		1.5504	2.3774	2.3774	3.1635	2.4764	2.4764	3.1635	1.0964	1.0964
C5	1.8737	1.5504	1.5504	1.5504		2.9681	1.0944	2.2655	2.2655	2.2655	2.2655	2.2655	2.2655
H6	1.0944	2.3774	2.3774	2.3774	2.9681		4.0625	2.8949	2.8949	2.8949	2.8949	2.8949	2.8949
H7	2.9681	2.3774	2.3774	2.3774	1.0944	4.0625		2.8949	2.8949	2.8949	2.8949	2.8949	2.8949
H8	2.2655	1.0964	2.4764	3.1635	2.2655	2.8949	2.8949		1.8113	3.5727	2.3043	3.5727	4.1156
H9	2.2655	1.0964	3.1635	2.4764	2.2655	2.8949	2.8949	1.8113		4.1156	3.5727	2.3043	3.5727
H10	2.2655	3.1635	1.0964	2.4764	2.2655	2.8949	2.8949	3.5727	4.1156		1.8113	3.5727	2.3043
H11	2.2655	2.4764	1.0964	3.1635	2.2655	2.8949	2.8949	2.3043	3.5727	1.8113		4.1156	3.5727
H12	2.2655	2.4764	3.1635	1.0964	2.2655	2.8949	2.8949	3.5727	2.3043	3.5727	4.1156		1.8113
H13	2.2655	3.1635	2.4764	1.0964	2.2655	2.8949	2.8949	4.1156	3.5727	2.3043	3.5727	1.8113

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	74.352	C1	C2	H8	116.686
C1	C2	H9	116.686	C1	C3	C5	74.352
C1	C3	H10	116.686	C1	C3	H11	116.686
C1	C4	C5	74.352	C1	C4	H12	116.686
C1	C4	H13	116.686	C2	C1	C3	87.265
C2	C1	C4	87.265	C2	C1	H6	127.176
C2	C5	C3	87.265	C2	C5	C4	87.265
C2	C5	H7	127.176	C3	C1	C4	87.265
C3	C1	H6	127.176	C3	C5	C4	87.265
C3	C5	H7	127.176	C4	C1	H6	127.176
C4	C5	H7	127.176	C5	C2	H8	116.686
C5	C2	H9	116.686	C5	C3	H10	116.686
C5	C3	H11	116.686	C5	C4	H12	116.686
C5	C4	H13	116.686	H8	C2	H9	111.385
H10	C3	H11	111.385	H12	C4	H13	111.385

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

using model chemistry: B3PW91/6-31G*

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	-0.113
2	C	-0.325
3	C	-0.325
4	C	-0.325
5	C	-0.113
6	H	0.139
7	H	0.139
8	H	0.154
9	H	0.154
10	H	0.154
11	H	0.154
12	H	0.154
13	H	0.154

<r²>	91.384
(<r²>)^1/2	9.559

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

using model chemistry: B3PW91/6-31G*

States and conformations

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