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	hartrees
Energy at 0K	-195.014403
Energy at 298.15K
HF Energy	-195.014403
Nuclear repulsion energy	178.187600

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3028	3010	0.00
2	A₁'	2979	2961	0.00
3	A₁'	1488	1479	0.00
4	A₁'	1105	1098	0.00
5	A₁'	876	870	0.00
6	A₁"	957	952	0.00
7	A₂'	3047	3028	0.00
8	A₂'	921	915	0.00
9	A₂"	3023	3004	147.40
10	A₂"	1198	1191	41.33
11	A₂"	833	828	3.93
12	E'	3051	3032	71.21
12	E'	3051	3032	71.21
13	E'	2976	2958	87.68
13	E'	2976	2958	87.67
14	E'	1435	1426	0.61
14	E'	1435	1426	0.61
15	E'	1209	1202	3.08
15	E'	1209	1202	3.09
16	E'	1069	1062	0.29
16	E'	1069	1062	0.29
17	E'	884	878	0.39
17	E'	884	878	0.39
18	E'	520	517	0.15
18	E'	520	517	0.15
19	E"	1154	1147	0.00
19	E"	1154	1147	0.00
20	E"	1092	1085	0.00
20	E"	1092	1085	0.00
21	E"	978	972	0.00
21	E"	978	972	0.00
22	E"	772	767	0.00
22	E"	772	767	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.944
C2	0.000	1.245	0.000
C3	1.078	-0.623	0.000
C4	-1.078	-0.623	0.000
C5	0.000	0.000	-0.944
H6	0.000	0.000	2.050
H7	0.000	0.000	-2.050
H8	0.915	1.867	0.000
H9	-0.915	1.867	0.000
H10	1.159	-1.726	0.000
H11	2.075	-0.141	0.000
H12	-2.075	-0.141	0.000
H13	-1.159	-1.726	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5624	1.5624	1.5624	1.8874	1.1059	2.9933	2.2836	2.2836	2.2836	2.2836	2.2836	2.2836
C2	1.5624		2.1567	2.1567	1.5624	2.3982	2.3982	1.1066	1.1066	3.1896	2.4951	2.4951	3.1896
C3	1.5624	2.1567		2.1567	1.5624	2.3982	2.3982	2.4951	3.1896	1.1066	1.1066	3.1896	2.4951
C4	1.5624	2.1567	2.1567		1.5624	2.3982	2.3982	3.1896	2.4951	2.4951	3.1896	1.1066	1.1066
C5	1.8874	1.5624	1.5624	1.5624		2.9933	1.1059	2.2836	2.2836	2.2836	2.2836	2.2836	2.2836
H6	1.1059	2.3982	2.3982	2.3982	2.9933		4.0991	2.9197	2.9197	2.9197	2.9197	2.9197	2.9197
H7	2.9933	2.3982	2.3982	2.3982	1.1059	4.0991		2.9197	2.9197	2.9197	2.9197	2.9197	2.9197
H8	2.2836	1.1066	2.4951	3.1896	2.2836	2.9197	2.9197		1.8305	3.6017	2.3189	3.6017	4.1494
H9	2.2836	1.1066	3.1896	2.4951	2.2836	2.9197	2.9197	1.8305		4.1494	3.6017	2.3189	3.6017
H10	2.2836	3.1896	1.1066	2.4951	2.2836	2.9197	2.9197	3.6017	4.1494		1.8305	3.6017	2.3189
H11	2.2836	2.4951	1.1066	3.1896	2.2836	2.9197	2.9197	2.3189	3.6017	1.8305		4.1494	3.6017
H12	2.2836	2.4951	3.1896	1.1066	2.2836	2.9197	2.9197	3.6017	2.3189	3.6017	4.1494		1.8305
H13	2.2836	3.1896	2.4951	1.1066	2.2836	2.9197	2.9197	4.1494	3.6017	2.3189	3.6017	1.8305

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	74.316	C1	C2	H8	116.615
C1	C2	H9	116.615	C1	C3	C5	74.316
C1	C3	H10	116.616	C1	C3	H11	116.615
C1	C4	C5	74.316	C1	C4	H12	116.615
C1	C4	H13	116.616	C2	C1	C3	87.292
C2	C1	C4	87.292	C2	C1	H6	127.158
C2	C5	C3	87.292	C2	C5	C4	87.292
C2	C5	H7	127.158	C3	C1	C4	87.292
C3	C1	H6	127.158	C3	C5	C4	87.292
C3	C5	H7	127.158	C4	C1	H6	127.158
C4	C5	H7	127.158	C5	C2	H8	116.615
C5	C2	H9	116.615	C5	C3	H10	116.616
C5	C3	H11	116.615	C5	C4	H12	116.615
C5	C4	H13	116.616	H8	C2	H9	111.594
H10	C3	H11	111.594	H12	C4	H13	111.594

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

using model chemistry: PBEPBE/aug-cc-pVDZ

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	1.170
2	C	0.874
3	C	0.874
4	C	0.874
5	C	1.170
6	H	-0.672
7	H	-0.672
8	H	-0.603
9	H	-0.603
10	H	-0.603
11	H	-0.603
12	H	-0.603
13	H	-0.603

<r²>	93.257
(<r²>)^1/2	9.657

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

using model chemistry: PBEPBE/aug-cc-pVDZ

States and conformations

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