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	hartrees
Energy at 0K	-32.956091
Energy at 298.15K
HF Energy	-32.956091
Nuclear repulsion energy	95.471361

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3177	3177	0.01
2	A₁'	3093	3093	0.00
3	A₁'	1575	1575	0.00
4	A₁'	1169	1169	0.00
5	A₁'	924	924	0.00
6	A₁"	1007	1007	0.00
7	A₂'	3164	3164	0.00
8	A₂'	962	962	0.00
9	A₂"	3163	3163	148.53
10	A₂"	1282	1282	48.63
11	A₂"	869	869	12.65
12	E'	3175	3175	102.49
12	E'	3175	3175	101.95
13	E'	3087	3087	117.89
13	E'	3087	3087	117.58
14	E'	1527	1527	2.99
14	E'	1527	1527	3.00
15	E'	1275	1275	1.31
15	E'	1275	1275	1.31
16	E'	1117	1117	0.04
16	E'	1117	1117	0.04
17	E'	917	917	3.62
17	E'	917	917	3.63
18	E'	549	549	0.60
18	E'	549	549	0.59
19	E"	1245	1245	0.00
19	E"	1245	1245	0.00
20	E"	1172	1172	0.00
20	E"	1172	1172	0.00
21	E"	1047	1047	0.00
21	E"	1047	1047	0.00
22	E"	814	814	0.00
22	E"	814	814	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.960
C2	0.000	1.257	0.000
C3	1.089	-0.629	0.000
C4	-1.089	-0.629	0.000
C5	0.000	0.000	-0.960
H6	0.000	0.000	2.054
H7	0.000	0.000	-2.054
H8	0.908	1.878	0.000
H9	-0.908	1.878	0.000
H10	1.172	-1.726	0.000
H11	2.081	-0.152	0.000
H12	-2.081	-0.152	0.000
H13	-1.172	-1.726	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5816	1.5816	1.5816	1.9193	1.0942	3.0136	2.2964	2.2964	2.2964	2.2964	2.2964	2.2964
C2	1.5816		2.1776	2.1776	1.5816	2.4081	2.4081	1.1003	1.1003	3.2050	2.5132	2.5132	3.2050
C3	1.5816	2.1776		2.1776	1.5816	2.4081	2.4081	2.5132	3.2050	1.1003	1.1003	3.2050	2.5132
C4	1.5816	2.1776	2.1776		1.5816	2.4081	2.4081	3.2050	2.5132	2.5132	3.2050	1.1003	1.1003
C5	1.9193	1.5816	1.5816	1.5816		3.0136	1.0942	2.2964	2.2964	2.2964	2.2964	2.2964	2.2964
H6	1.0942	2.4081	2.4081	2.4081	3.0136		4.1078	2.9276	2.9276	2.9276	2.9276	2.9276	2.9276
H7	3.0136	2.4081	2.4081	2.4081	1.0942	4.1078		2.9276	2.9276	2.9276	2.9276	2.9276	2.9276
H8	2.2964	1.1003	2.5132	3.2050	2.2964	2.9276	2.9276		1.8167	3.6135	2.3447	3.6135	4.1614
H9	2.2964	1.1003	3.2050	2.5132	2.2964	2.9276	2.9276	1.8167		4.1614	3.6135	2.3447	3.6135
H10	2.2964	3.2050	1.1003	2.5132	2.2964	2.9276	2.9276	3.6135	4.1614		1.8167	3.6135	2.3447
H11	2.2964	2.5132	1.1003	3.2050	2.2964	2.9276	2.9276	2.3447	3.6135	1.8167		4.1614	3.6135
H12	2.2964	2.5132	3.2050	1.1003	2.2964	2.9276	2.9276	3.6135	2.3447	3.6135	4.1614		1.8167
H13	2.2964	3.2050	2.5132	1.1003	2.2964	2.9276	2.9276	4.1614	3.6135	2.3447	3.6135	1.8167

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	74.711	C1	C2	H8	116.652
C1	C2	H9	116.652	C1	C3	C5	74.711
C1	C3	H10	116.652	C1	C3	H11	116.652
C1	C4	C5	74.711	C1	C4	H12	116.652
C1	C4	H13	116.652	C2	C1	C3	87.006
C2	C1	C4	87.006	C2	C1	H6	127.355
C2	C5	C3	87.006	C2	C5	C4	87.006
C2	C5	H7	127.355	C3	C1	C4	87.006
C3	C1	H6	127.355	C3	C5	C4	87.006
C3	C5	H7	127.355	C4	C1	H6	127.355
C4	C5	H7	127.355	C5	C2	H8	116.652
C5	C2	H9	116.652	C5	C3	H10	116.652
C5	C3	H11	116.652	C5	C4	H12	116.652
C5	C4	H13	116.652	H8	C2	H9	111.291
H10	C3	H11	111.291	H12	C4	H13	111.291

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

using model chemistry: wB97X-D/CEP-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	-0.015
2	C	-0.466
3	C	-0.466
4	C	-0.466
5	C	-0.015
6	H	0.239
7	H	0.239
8	H	0.158
9	H	0.158
10	H	0.158
11	H	0.158
12	H	0.158
13	H	0.158

<r²>	80.536
(<r²>)^1/2	8.974

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

using model chemistry: wB97X-D/CEP-31G

States and conformations

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