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	hartrees
Energy at 0K	-192.924426
Energy at 298.15K
HF Energy	-192.924426
Nuclear repulsion energy	177.089421

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3419	3051	0.00
2	A₁'	3340	2981	0.00
3	A₁'	1699	1516	0.00
4	A₁'	1231	1098	0.00
5	A₁'	988	881	0.00
6	A₁"	1097	979	0.00
7	A₂'	3477	3103	0.00
8	A₂'	1028	918	0.00
9	A₂"	3409	3042	4.54
10	A₂"	1401	1251	16.64
11	A₂"	947	845	0.75
12	E'	3481	3106	7.52
12	E'	3481	3106	7.52
13	E'	3343	2983	4.74
13	E'	3343	2983	4.74
14	E'	1662	1483	0.88
14	E'	1662	1483	0.88
15	E'	1379	1230	0.02
15	E'	1379	1230	0.02
16	E'	1185	1057	0.13
16	E'	1185	1057	0.13
17	E'	985	879	0.12
17	E'	985	879	0.12
18	E'	567	506	0.60
18	E'	567	506	0.60
19	E"	1302	1162	0.00
19	E"	1302	1162	0.00
20	E"	1273	1136	0.00
20	E"	1273	1136	0.00
21	E"	1106	987	0.00
21	E"	1106	987	0.00
22	E"	886	791	0.00
22	E"	886	791	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.959
C2	0.000	1.252	0.000
C3	1.084	-0.626	0.000
C4	-1.084	-0.626	0.000
C5	0.000	0.000	-0.959
H6	0.000	0.000	2.063
H7	0.000	0.000	-2.063
H8	0.911	1.872	0.000
H9	-0.911	1.872	0.000
H10	1.165	-1.725	0.000
H11	2.077	-0.146	0.000
H12	-2.077	-0.146	0.000
H13	-1.165	-1.725	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5772	1.5772	1.5772	1.9180	1.1036	3.0216	2.2921	2.2921	2.2921	2.2921	2.2921	2.2921
C2	1.5772		2.1688	2.1688	1.5772	2.4130	2.4130	1.1021	1.1021	3.1973	2.5038	2.5038	3.1973
C3	1.5772	2.1688		2.1688	1.5772	2.4130	2.4130	2.5038	3.1973	1.1021	1.1021	3.1973	2.5038
C4	1.5772	2.1688	2.1688		1.5772	2.4130	2.4130	3.1973	2.5038	2.5038	3.1973	1.1021	1.1021
C5	1.9180	1.5772	1.5772	1.5772		3.0216	1.1036	2.2921	2.2921	2.2921	2.2921	2.2921	2.2921
H6	1.1036	2.4130	2.4130	2.4130	3.0216		4.1253	2.9306	2.9306	2.9306	2.9306	2.9306	2.9306
H7	3.0216	2.4130	2.4130	2.4130	1.1036	4.1253		2.9306	2.9306	2.9306	2.9306	2.9306	2.9306
H8	2.2921	1.1021	2.5038	3.1973	2.2921	2.9306	2.9306		1.8230	3.6059	2.3304	3.6059	4.1534
H9	2.2921	1.1021	3.1973	2.5038	2.2921	2.9306	2.9306	1.8230		4.1534	3.6059	2.3304	3.6059
H10	2.2921	3.1973	1.1021	2.5038	2.2921	2.9306	2.9306	3.6059	4.1534		1.8230	3.6059	2.3304
H11	2.2921	2.5038	1.1021	3.1973	2.2921	2.9306	2.9306	2.3304	3.6059	1.8230		4.1534	3.6059
H12	2.2921	2.5038	3.1973	1.1021	2.2921	2.9306	2.9306	3.6059	2.3304	3.6059	4.1534		1.8230
H13	2.2921	3.1973	2.5038	1.1021	2.2921	2.9306	2.9306	4.1534	3.6059	2.3304	3.6059	1.8230

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	74.894	C1	C2	H8	116.506
C1	C2	H9	116.506	C1	C3	C5	74.894
C1	C3	H10	116.506	C1	C3	H11	116.506
C1	C4	C5	74.894	C1	C4	H12	116.506
C1	C4	H13	116.506	C2	C1	C3	86.873
C2	C1	C4	86.873	C2	C1	H6	127.447
C2	C5	C3	86.873	C2	C5	C4	86.873
C2	C5	H7	127.447	C3	C1	C4	86.873
C3	C1	H6	127.447	C3	C5	C4	86.873
C3	C5	H7	127.447	C4	C1	H6	127.447
C4	C5	H7	127.447	C5	C2	H8	116.506
C5	C2	H9	116.506	C5	C3	H10	116.506
C5	C3	H11	116.506	C5	C4	H12	116.506
C5	C4	H13	116.506	H8	C2	H9	111.593
H10	C3	H11	111.593	H12	C4	H13	111.593

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

using model chemistry: B3LYP/STO-3G

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	-0.064
2	C	-0.133
3	C	-0.133
4	C	-0.133
5	C	-0.064
6	H	0.069
7	H	0.069
8	H	0.065
9	H	0.065
10	H	0.065
11	H	0.065
12	H	0.065
13	H	0.065

<r²>	92.387
(<r²>)^1/2	9.612

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

using model chemistry: B3LYP/STO-3G

States and conformations

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