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	hartrees
Energy at 0K	-195.210086
Energy at 298.15K
HF Energy	-195.210086
Nuclear repulsion energy	179.210727

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3035	3035	0.00
2	A₁'	2989	2989	0.00
3	A₁'	1524	1524	0.00
4	A₁'	1088	1088	0.00
5	A₁'	880	880	0.00
6	A₁"	979	979	0.00
7	A₂'	3046	3046	0.00
8	A₂'	953	953	0.00
9	A₂"	3029	3029	169.39
10	A₂"	1217	1217	40.30
11	A₂"	830	830	3.02
12	E'	3051	3051	80.78
12	E'	3051	3051	80.78
13	E'	2984	2984	97.80
13	E'	2984	2984	97.78
14	E'	1472	1472	0.20
14	E'	1472	1472	0.20
15	E'	1229	1229	2.20
15	E'	1229	1229	2.20
16	E'	1097	1097	0.24
16	E'	1097	1097	0.24
17	E'	884	884	0.28
17	E'	884	884	0.28
18	E'	535	535	0.17
18	E'	535	535	0.17
19	E"	1183	1183	0.00
19	E"	1183	1183	0.00
20	E"	1112	1112	0.00
20	E"	1112	1112	0.00
21	E"	1000	1000	0.00
21	E"	1000	1000	0.00
22	E"	761	761	0.00
22	E"	761	761	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.937
C2	0.000	1.242	0.000
C3	1.075	-0.621	0.000
C4	-1.075	-0.621	0.000
C5	0.000	0.000	-0.937
H6	0.000	0.000	2.030
H7	0.000	0.000	-2.030
H8	0.906	1.856	0.000
H9	-0.906	1.856	0.000
H10	1.154	-1.712	0.000
H11	2.060	-0.143	0.000
H12	-2.060	-0.143	0.000
H13	-1.154	-1.712	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5558	1.5558	1.5558	1.8745	1.0931	2.9675	2.2676	2.2676	2.2676	2.2676	2.2676	2.2676
C2	1.5558		2.1509	2.1509	1.5558	2.3799	2.3799	1.0942	1.0942	3.1715	2.4823	2.4823	3.1715
C3	1.5558	2.1509		2.1509	1.5558	2.3799	2.3799	2.4823	3.1715	1.0942	1.0942	3.1715	2.4823
C4	1.5558	2.1509	2.1509		1.5558	2.3799	2.3799	3.1715	2.4823	2.4823	3.1715	1.0942	1.0942
C5	1.8745	1.5558	1.5558	1.5558		2.9675	1.0931	2.2676	2.2676	2.2676	2.2676	2.2676	2.2676
H6	1.0931	2.3799	2.3799	2.3799	2.9675		4.0606	2.8958	2.8958	2.8958	2.8958	2.8958	2.8958
H7	2.9675	2.3799	2.3799	2.3799	1.0931	4.0606		2.8958	2.8958	2.8958	2.8958	2.8958	2.8958
H8	2.2676	1.0942	2.4823	3.1715	2.2676	2.8958	2.8958		1.8118	3.5765	2.3081	3.5765	4.1198
H9	2.2676	1.0942	3.1715	2.4823	2.2676	2.8958	2.8958	1.8118		4.1198	3.5765	2.3081	3.5765
H10	2.2676	3.1715	1.0942	2.4823	2.2676	2.8958	2.8958	3.5765	4.1198		1.8118	3.5765	2.3081
H11	2.2676	2.4823	1.0942	3.1715	2.2676	2.8958	2.8958	2.3081	3.5765	1.8118		4.1198	3.5765
H12	2.2676	2.4823	3.1715	1.0942	2.2676	2.8958	2.8958	3.5765	2.3081	3.5765	4.1198		1.8118
H13	2.2676	3.1715	2.4823	1.0942	2.2676	2.8958	2.8958	4.1198	3.5765	2.3081	3.5765	1.8118

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	74.086	C1	C2	H8	116.597
C1	C2	H9	116.597	C1	C3	C5	74.086
C1	C3	H10	116.597	C1	C3	H11	116.597
C1	C4	C5	74.086	C1	C4	H12	116.597
C1	C4	H13	116.597	C2	C1	C3	87.458
C2	C1	C4	87.458	C2	C1	H6	127.043
C2	C5	C3	87.458	C2	C5	C4	87.458
C2	C5	H7	127.043	C3	C1	C4	87.458
C3	C1	H6	127.043	C3	C5	C4	87.458
C3	C5	H7	127.043	C4	C1	H6	127.043
C4	C5	H7	127.043	C5	C2	H8	116.597
C5	C2	H9	116.597	C5	C3	H10	116.597
C5	C3	H11	116.597	C5	C4	H12	116.597
C5	C4	H13	116.597	H8	C2	H9	111.763
H10	C3	H11	111.763	H12	C4	H13	111.763

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

using model chemistry: B97D3/aug-cc-pVQZ

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	-0.310
2	C	-0.737
3	C	-0.737
4	C	-0.737
5	C	-0.310
6	H	0.402
7	H	0.402
8	H	0.338
9	H	0.338
10	H	0.338
11	H	0.338
12	H	0.338
13	H	0.338

<r²>	92.267
(<r²>)^1/2	9.606

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

using model chemistry: B97D3/aug-cc-pVQZ

States and conformations

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