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	hartrees
Energy at 0K	-193.929383
Energy at 298.15K
HF Energy	-193.929383
Nuclear repulsion energy	180.451217

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁'	3255	2948	0.00	310.29	0.14	0.25
2	A₁'	3194	2892	0.00	280.25	0.32	0.49
3	A₁'	1681	1522	0.00	5.74	0.75	0.86
4	A₁'	1197	1084	0.00	34.33	0.00	0.00
5	A₁'	980	888	0.00	9.56	0.02	0.04
6	A₁"	1083	981	0.00	0.00	0.08	0.15
7	A₂'	3240	2934	0.00	0.00	0.61	0.76
8	A₂'	1032	935	0.00	0.00	0.00	0.00
9	A₂"	3245	2938	144.72	0.00	0.75	0.86
10	A₂"	1394	1263	24.56	0.00	0.00	0.00
11	A₂"	917	830	5.24	0.00	0.00	0.00
12	E'	3250	2943	83.24	108.97	0.75	0.86
12	E'	3250	2943	83.24	108.97	0.75	0.86
13	E'	3186	2885	89.98	0.56	0.75	0.86
13	E'	3186	2885	89.98	0.56	0.75	0.86
14	E'	1629	1475	0.01	7.08	0.75	0.86
14	E'	1629	1475	0.01	7.08	0.75	0.86
15	E'	1392	1261	0.19	5.56	0.75	0.86
15	E'	1392	1261	0.19	5.56	0.75	0.86
16	E'	1208	1094	0.75	2.59	0.75	0.86
16	E'	1208	1094	0.75	2.59	0.75	0.86
17	E'	974	882	0.46	4.61	0.75	0.86
17	E'	974	882	0.46	4.61	0.75	0.86
18	E'	582	527	0.34	0.31	0.75	0.86
18	E'	582	527	0.34	0.31	0.75	0.86
19	E"	1329	1203	0.00	0.31	0.75	0.86
19	E"	1329	1203	0.00	0.31	0.75	0.86
20	E"	1271	1151	0.00	1.90	0.75	0.86
20	E"	1271	1151	0.00	1.90	0.75	0.86
21	E"	1121	1016	0.00	22.52	0.75	0.86
21	E"	1121	1016	0.00	22.52	0.75	0.86
22	E"	852	772	0.00	7.98	0.75	0.86
22	E"	852	772	0.00	7.98	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.934
C2	0.000	1.232	0.000
C3	1.067	-0.616	0.000
C4	-1.067	-0.616	0.000
C5	0.000	0.000	-0.934
H6	0.000	0.000	2.016
H7	0.000	0.000	-2.016
H8	0.894	1.845	0.000
H9	-0.894	1.845	0.000
H10	1.151	-1.697	0.000
H11	2.045	-0.148	0.000
H12	-2.045	-0.148	0.000
H13	-1.151	-1.697	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5460	1.5460	1.5460	1.8683	1.0818	2.9501	2.2534	2.2534	2.2534	2.2534	2.2534	2.2534
C2	1.5460		2.1336	2.1336	1.5460	2.3625	2.3625	1.0846	1.0846	3.1470	2.4674	2.4674	3.1470
C3	1.5460	2.1336		2.1336	1.5460	2.3625	2.3625	2.4674	3.1470	1.0845	1.0846	3.1470	2.4674
C4	1.5460	2.1336	2.1336		1.5460	2.3625	2.3625	3.1470	2.4674	2.4674	3.1470	1.0846	1.0845
C5	1.8683	1.5460	1.5460	1.5460		2.9501	1.0818	2.2534	2.2534	2.2534	2.2534	2.2534	2.2534
H6	1.0818	2.3625	2.3625	2.3625	2.9501		4.0319	2.8756	2.8756	2.8756	2.8756	2.8756	2.8756
H7	2.9501	2.3625	2.3625	2.3625	1.0818	4.0319		2.8756	2.8756	2.8756	2.8756	2.8756	2.8756
H8	2.2534	1.0846	2.4674	3.1470	2.2534	2.8756	2.8756		1.7885	3.5519	2.3021	3.5519	4.0906
H9	2.2534	1.0846	3.1470	2.4674	2.2534	2.8756	2.8756	1.7885		4.0906	3.5519	2.3021	3.5519
H10	2.2534	3.1470	1.0845	2.4674	2.2534	2.8756	2.8756	3.5519	4.0906		1.7885	3.5519	2.3021
H11	2.2534	2.4674	1.0846	3.1470	2.2534	2.8756	2.8756	2.3021	3.5519	1.7885		4.0907	3.5519
H12	2.2534	2.4674	3.1470	1.0846	2.2534	2.8756	2.8756	3.5519	2.3021	3.5519	4.0907		1.7885
H13	2.2534	3.1470	2.4674	1.0845	2.2534	2.8756	2.8756	4.0906	3.5519	2.3021	3.5519	1.7885

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	74.351	C1	C2	H8	116.796
C1	C2	H9	116.796	C1	C3	C5	74.351
C1	C3	H10	116.796	C1	C3	H11	116.796
C1	C4	C5	74.351	C1	C4	H12	116.796
C1	C4	H13	116.796	C2	C1	C3	87.266
C2	C1	C4	87.266	C2	C1	H6	127.176
C2	C5	C3	87.266	C2	C5	C4	87.266
C2	C5	H7	127.176	C3	C1	C4	87.266
C3	C1	H6	127.176	C3	C5	C4	87.266
C3	C5	H7	127.176	C4	C1	H6	127.176
C4	C5	H7	127.176	C5	C2	H8	116.796
C5	C2	H9	116.796	C5	C3	H10	116.796
C5	C3	H11	116.796	C5	C4	H12	116.796
C5	C4	H13	116.796	H8	C2	H9	111.086
H10	C3	H11	111.086	H12	C4	H13	111.086

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

using model chemistry: HF/6-31G(2df,p)

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	-0.086
2	C	-0.254
3	C	-0.254
4	C	-0.254
5	C	-0.086
6	H	0.113
7	H	0.113
8	H	0.118
9	H	0.118
10	H	0.118
11	H	0.118
12	H	0.118
13	H	0.118

<r²>	90.997
(<r²>)^1/2	9.539

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

using model chemistry: HF/6-31G(2df,p)

States and conformations

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