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	hartrees
Energy at 0K	-195.272357
Energy at 298.15K
HF Energy	-195.272357
Nuclear repulsion energy	179.130128

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3108	2986	0.00
2	A₁'	3055	2935	0.00
3	A₁'	1567	1506	0.00
4	A₁'	1130	1085	0.00
5	A₁'	911	875	0.00
6	A₁"	1003	964	0.00
7	A₂'	3111	2989	0.00
8	A₂'	974	936	0.00
9	A₂"	3103	2981	137.02
10	A₂"	1266	1216	26.32
11	A₂"	855	821	3.00
12	E'	3117	2995	71.74
12	E'	3117	2995	71.74
13	E'	3049	2930	76.97
13	E'	3049	2930	76.97
14	E'	1516	1457	0.00
14	E'	1516	1457	0.00
15	E'	1273	1223	0.79
15	E'	1273	1223	0.79
16	E'	1123	1079	0.49
16	E'	1123	1079	0.49
17	E'	909	873	0.23
17	E'	909	873	0.23
18	E'	546	525	0.26
18	E'	546	525	0.26
19	E"	1218	1170	0.00
19	E"	1218	1170	0.00
20	E"	1155	1109	0.00
20	E"	1155	1109	0.00
21	E"	1033	992	0.00
21	E"	1033	992	0.00
22	E"	786	756	0.00
22	E"	786	756	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.940
C2	0.000	1.240	0.000
C3	1.074	-0.620	0.000
C4	-1.074	-0.620	0.000
C5	0.000	0.000	-0.940
H6	0.000	0.000	2.033
H7	0.000	0.000	-2.033
H8	0.904	1.858	0.000
H9	-0.904	1.858	0.000
H10	1.157	-1.712	0.000
H11	2.061	-0.146	0.000
H12	-2.061	-0.146	0.000
H13	-1.157	-1.712	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5564	1.5564	1.5564	1.8805	1.0931	2.9736	2.2702	2.2702	2.2702	2.2702	2.2702	2.2702
C2	1.5564		2.1483	2.1483	1.5564	2.3818	2.3818	1.0950	1.0950	3.1709	2.4840	2.4840	3.1709
C3	1.5564	2.1483		2.1483	1.5564	2.3818	2.3818	2.4840	3.1709	1.0950	1.0950	3.1709	2.4840
C4	1.5564	2.1483	2.1483		1.5564	2.3818	2.3818	3.1709	2.4840	2.4840	3.1709	1.0950	1.0950
C5	1.8805	1.5564	1.5564	1.5564		2.9736	1.0931	2.2702	2.2702	2.2702	2.2702	2.2702	2.2702
H6	1.0931	2.3818	2.3818	2.3818	2.9736		4.0667	2.8990	2.8990	2.8990	2.8990	2.8990	2.8990
H7	2.9736	2.3818	2.3818	2.3818	1.0931	4.0667		2.8990	2.8990	2.8990	2.8990	2.8990	2.8990
H8	2.2702	1.0950	2.4840	3.1709	2.2702	2.8990	2.8990		1.8082	3.5789	2.3140	3.5789	4.1222
H9	2.2702	1.0950	3.1709	2.4840	2.2702	2.8990	2.8990	1.8082		4.1222	3.5789	2.3140	3.5789
H10	2.2702	3.1709	1.0950	2.4840	2.2702	2.8990	2.8990	3.5789	4.1222		1.8082	3.5789	2.3140
H11	2.2702	2.4840	1.0950	3.1709	2.2702	2.8990	2.8990	2.3140	3.5789	1.8082		4.1222	3.5789
H12	2.2702	2.4840	3.1709	1.0950	2.2702	2.8990	2.8990	3.5789	2.3140	3.5789	4.1222		1.8082
H13	2.2702	3.1709	2.4840	1.0950	2.2702	2.8990	2.8990	4.1222	3.5789	2.3140	3.5789	1.8082

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	74.330	C1	C2	H8	116.714
C1	C2	H9	116.714	C1	C3	C5	74.330
C1	C3	H10	116.714	C1	C3	H11	116.714
C1	C4	C5	74.330	C1	C4	H12	116.714
C1	C4	H13	116.714	C2	C1	C3	87.282
C2	C1	C4	87.282	C2	C1	H6	127.165
C2	C5	C3	87.282	C2	C5	C4	87.282
C2	C5	H7	127.165	C3	C1	C4	87.282
C3	C1	H6	127.165	C3	C5	C4	87.282
C3	C5	H7	127.165	C4	C1	H6	127.165
C4	C5	H7	127.165	C5	C2	H8	116.714
C5	C2	H9	116.714	C5	C3	H10	116.714
C5	C3	H11	116.714	C5	C4	H12	116.714
C5	C4	H13	116.714	H8	C2	H9	111.320
H10	C3	H11	111.320	H12	C4	H13	111.320

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

using model chemistry: B3LYP/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	-0.055
2	C	-0.172
3	C	-0.172
4	C	-0.172
5	C	-0.055
6	H	0.061
7	H	0.061
8	H	0.084
9	H	0.084
10	H	0.084
11	H	0.084
12	H	0.084
13	H	0.084

<r²>	91.949
(<r²>)^1/2	9.589

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

using model chemistry: B3LYP/6-31G**

States and conformations

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