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	hartrees
Energy at 0K	-195.180123
Energy at 298.15K
HF Energy	-195.180123
Nuclear repulsion energy	179.953318

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3141	2991	0.00
2	A₁'	3085	2938	0.00
3	A₁'	1563	1488	0.00
4	A₁'	1145	1090	0.00
5	A₁'	898	855	0.00
6	A₁"	1007	959	0.00
7	A₂'	3148	2998	0.00
8	A₂'	975	928	0.00
9	A₂"	3136	2986	133.05
10	A₂"	1268	1207	48.13
11	A₂"	880	838	6.79
12	E'	3152	3001	67.76
12	E'	3152	3001	67.73
13	E'	3081	2933	78.93
13	E'	3081	2933	78.91
14	E'	1507	1435	0.24
14	E'	1507	1435	0.24
15	E'	1282	1221	2.63
15	E'	1282	1221	2.62
16	E'	1120	1067	0.46
16	E'	1120	1067	0.47
17	E'	937	892	0.62
17	E'	937	892	0.60
18	E'	550	524	0.24
18	E'	550	524	0.23
19	E"	1220	1162	0.00
19	E"	1220	1162	0.00
20	E"	1155	1100	0.00
20	E"	1155	1100	0.00
21	E"	1036	986	0.00
21	E"	1036	986	0.00
22	E"	823	784	0.00
22	E"	823	784	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.932
C2	0.000	1.236	0.000
C3	1.070	-0.618	0.000
C4	-1.070	-0.618	0.000
C5	0.000	0.000	-0.932
H6	0.000	0.000	2.024
H7	0.000	0.000	-2.024
H8	0.906	1.848	0.000
H9	-0.906	1.848	0.000
H10	1.147	-1.709	0.000
H11	2.054	-0.139	0.000
H12	-2.054	-0.139	0.000
H13	-1.147	-1.709	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5478	1.5478	1.5478	1.8646	1.0919	2.9565	2.2597	2.2597	2.2597	2.2597	2.2597	2.2597
C2	1.5478		2.1400	2.1400	1.5478	2.3715	2.3715	1.0939	1.0939	3.1602	2.4714	2.4714	3.1602
C3	1.5478	2.1400		2.1400	1.5478	2.3715	2.3715	2.4714	3.1602	1.0939	1.0939	3.1602	2.4714
C4	1.5478	2.1400	2.1400		1.5478	2.3715	2.3715	3.1602	2.4714	2.4714	3.1602	1.0939	1.0939
C5	1.8646	1.5478	1.5478	1.5478		2.9565	1.0919	2.2597	2.2597	2.2597	2.2597	2.2597	2.2597
H6	1.0919	2.3715	2.3715	2.3715	2.9565		4.0484	2.8870	2.8870	2.8870	2.8870	2.8870	2.8870
H7	2.9565	2.3715	2.3715	2.3715	1.0919	4.0484		2.8870	2.8870	2.8870	2.8870	2.8870	2.8870
H8	2.2597	1.0939	2.4714	3.1602	2.2597	2.8870	2.8870		1.8126	3.5653	2.2948	3.5653	4.1074
H9	2.2597	1.0939	3.1602	2.4714	2.2597	2.8870	2.8870	1.8126		4.1074	3.5653	2.2948	3.5653
H10	2.2597	3.1602	1.0939	2.4714	2.2597	2.8870	2.8870	3.5653	4.1074		1.8126	3.5653	2.2948
H11	2.2597	2.4714	1.0939	3.1602	2.2597	2.8870	2.8870	2.2948	3.5653	1.8126		4.1074	3.5653
H12	2.2597	2.4714	3.1602	1.0939	2.2597	2.8870	2.8870	3.5653	2.2948	3.5653	4.1074		1.8126
H13	2.2597	3.1602	2.4714	1.0939	2.2597	2.8870	2.8870	4.1074	3.5653	2.2948	3.5653	1.8126

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	74.074	C1	C2	H8	116.553
C1	C2	H9	116.553	C1	C3	C5	74.074
C1	C3	H10	116.553	C1	C3	H11	116.553
C1	C4	C5	74.074	C1	C4	H12	116.553
C1	C4	H13	116.553	C2	C1	C3	87.467
C2	C1	C4	87.467	C2	C1	H6	127.037
C2	C5	C3	87.467	C2	C5	C4	87.467
C2	C5	H7	127.037	C3	C1	C4	87.467
C3	C1	H6	127.037	C3	C5	C4	87.467
C3	C5	H7	127.037	C4	C1	H6	127.037
C4	C5	H7	127.037	C5	C2	H8	116.553
C5	C2	H9	116.553	C5	C3	H10	116.553
C5	C3	H11	116.553	C5	C4	H12	116.553
C5	C4	H13	116.553	H8	C2	H9	111.887
H10	C3	H11	111.887	H12	C4	H13	111.887

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

using model chemistry: M06-2X/6-31+G**

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	0.006
2	C	-0.383
3	C	-0.383
4	C	-0.383
5	C	0.006
6	H	0.134
7	H	0.134
8	H	0.145
9	H	0.145
10	H	0.145
11	H	0.145
12	H	0.145
13	H	0.145

<r²>	91.695
(<r²>)^1/2	9.576

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

using model chemistry: M06-2X/6-31+G**

States and conformations

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