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	hartrees
Energy at 0K	-195.141017
Energy at 298.15K
HF Energy	-195.141017
Nuclear repulsion energy	178.204497

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3171	3037	0.00
2	A₁'	3084	2954	0.00
3	A₁'	1576	1509	0.00
4	A₁'	1143	1094	0.00
5	A₁'	926	887	0.00
6	A₁"	1015	972	0.00
7	A₂'	3152	3018	0.00
8	A₂'	979	938	0.00
9	A₂"	3160	3026	116.95
10	A₂"	1270	1217	42.07
11	A₂"	853	817	5.85
12	E'	3159	3026	65.08
12	E'	3159	3026	65.08
13	E'	3080	2950	72.06
13	E'	3080	2950	72.06
14	E'	1531	1466	1.14
14	E'	1531	1466	1.14
15	E'	1268	1215	2.50
15	E'	1268	1215	2.50
16	E'	1125	1078	0.12
16	E'	1125	1078	0.12
17	E'	912	873	1.60
17	E'	912	873	1.60
18	E'	547	524	0.25
18	E'	547	524	0.25
19	E"	1249	1196	0.00
19	E"	1249	1196	0.00
20	E"	1163	1114	0.00
20	E"	1163	1114	0.00
21	E"	1055	1010	0.00
21	E"	1055	1010	0.00
22	E"	789	756	0.00
22	E"	789	756	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.949
C2	0.000	1.248	0.000
C3	1.081	-0.624	0.000
C4	-1.081	-0.624	0.000
C5	0.000	0.000	-0.949
H6	0.000	0.000	2.039
H7	0.000	0.000	-2.039
H8	0.906	1.862	0.000
H9	-0.906	1.862	0.000
H10	1.160	-1.716	0.000
H11	2.066	-0.147	0.000
H12	-2.066	-0.147	0.000
H13	-1.160	-1.716	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5679	1.5679	1.5679	1.8977	1.0897	2.9874	2.2779	2.2779	2.2779	2.2779	2.2779	2.2779
C2	1.5679		2.1620	2.1620	1.5679	2.3903	2.3903	1.0943	1.0943	3.1827	2.4927	2.4927	3.1827
C3	1.5679	2.1620		2.1620	1.5679	2.3903	2.3903	2.4926	3.1827	1.0943	1.0943	3.1827	2.4926
C4	1.5679	2.1620	2.1620		1.5679	2.3903	2.3903	3.1827	2.4926	2.4926	3.1827	1.0943	1.0943
C5	1.8977	1.5679	1.5679	1.5679		2.9874	1.0897	2.2779	2.2779	2.2779	2.2779	2.2779	2.2779
H6	1.0897	2.3903	2.3903	2.3903	2.9874		4.0771	2.9059	2.9059	2.9059	2.9059	2.9059	2.9059
H7	2.9874	2.3903	2.3903	2.3903	1.0897	4.0771		2.9059	2.9059	2.9059	2.9059	2.9059	2.9059
H8	2.2779	1.0943	2.4926	3.1827	2.2779	2.9059	2.9059		1.8114	3.5869	2.3200	3.5869	4.1314
H9	2.2779	1.0943	3.1827	2.4926	2.2779	2.9059	2.9059	1.8114		4.1314	3.5869	2.3200	3.5869
H10	2.2779	3.1827	1.0943	2.4926	2.2779	2.9059	2.9059	3.5869	4.1314		1.8114	3.5869	2.3200
H11	2.2779	2.4927	1.0943	3.1827	2.2779	2.9059	2.9059	2.3200	3.5869	1.8114		4.1314	3.5869
H12	2.2779	2.4927	3.1827	1.0943	2.2779	2.9059	2.9059	3.5869	2.3200	3.5869	4.1314		1.8114
H13	2.2779	3.1827	2.4926	1.0943	2.2779	2.9059	2.9059	4.1314	3.5869	2.3200	3.5869	1.8114

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	74.481	C1	C2	H8	116.538
C1	C2	H9	116.538	C1	C3	C5	74.481
C1	C3	H10	116.538	C1	C3	H11	116.538
C1	C4	C5	74.481	C1	C4	H12	116.538
C1	C4	H13	116.538	C2	C1	C3	87.173
C2	C1	C4	87.173	C2	C1	H6	127.240
C2	C5	C3	87.173	C2	C5	C4	87.173
C2	C5	H7	127.240	C3	C1	C4	87.173
C3	C1	H6	127.240	C3	C5	C4	87.173
C3	C5	H7	127.240	C4	C1	H6	127.240
C4	C5	H7	127.240	C5	C2	H8	116.538
C5	C2	H9	116.538	C5	C3	H10	116.538
C5	C3	H11	116.538	C5	C4	H12	116.538
C5	C4	H13	116.538	H8	C2	H9	111.720
H10	C3	H11	111.720	H12	C4	H13	111.720

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	-0.241
2	C	-0.231
3	C	-0.231
4	C	-0.231
5	C	-0.241
6	H	0.137
7	H	0.137
8	H	0.151
9	H	0.151
10	H	0.151
11	H	0.151
12	H	0.151
13	H	0.151

<r²>	92.600
(<r²>)^1/2	9.623

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)