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	hartrees
Energy at 0K	-195.166314
Energy at 298.15K
HF Energy	-195.166314
Nuclear repulsion energy	178.797041

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3031	3031	0.00
2	A₁'	2984	2984	0.00
3	A₁'	1538	1538	0.00
4	A₁'	1096	1096	0.00
5	A₁'	886	886	0.00
6	A₁"	982	982	0.00
7	A₂'	3040	3040	0.00
8	A₂'	958	958	0.00
9	A₂"	3023	3023	205.08
10	A₂"	1220	1220	40.60
11	A₂"	832	832	4.75
12	E'	3047	3047	101.51
12	E'	3047	3047	101.51
13	E'	2979	2979	111.39
13	E'	2979	2979	111.42
14	E'	1485	1485	0.08
14	E'	1485	1485	0.08
15	E'	1230	1230	2.20
15	E'	1230	1230	2.20
16	E'	1102	1102	0.11
16	E'	1102	1102	0.11
17	E'	885	885	0.38
17	E'	885	885	0.39
18	E'	540	540	0.26
18	E'	540	540	0.26
19	E"	1178	1178	0.00
19	E"	1178	1178	0.00
20	E"	1117	1117	0.00
20	E"	1117	1117	0.00
21	E"	999	999	0.00
21	E"	999	999	0.00
22	E"	764	764	0.00
22	E"	764	764	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.941
C2	0.000	1.243	0.000
C3	1.076	-0.622	0.000
C4	-1.076	-0.622	0.000
C5	0.000	0.000	-0.941
H6	0.000	0.000	2.038
H7	0.000	0.000	-2.038
H8	0.907	1.861	0.000
H9	-0.907	1.861	0.000
H10	1.158	-1.716	0.000
H11	2.065	-0.145	0.000
H12	-2.065	-0.145	0.000
H13	-1.158	-1.716	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5589	1.5589	1.5589	1.8814	1.0971	2.9785	2.2742	2.2742	2.2742	2.2742	2.2742	2.2742
C2	1.5589		2.1530	2.1530	1.5589	2.3870	2.3870	1.0979	1.0979	3.1779	2.4885	2.4885	3.1779
C3	1.5589	2.1530		2.1530	1.5589	2.3870	2.3870	2.4885	3.1779	1.0979	1.0979	3.1779	2.4885
C4	1.5589	2.1530	2.1530		1.5589	2.3870	2.3870	3.1779	2.4885	2.4885	3.1779	1.0979	1.0979
C5	1.8814	1.5589	1.5589	1.5589		2.9785	1.0971	2.2742	2.2742	2.2742	2.2742	2.2742	2.2742
H6	1.0971	2.3870	2.3870	2.3870	2.9785		4.0756	2.9052	2.9052	2.9052	2.9052	2.9052	2.9052
H7	2.9785	2.3870	2.3870	2.3870	1.0971	4.0756		2.9052	2.9052	2.9052	2.9052	2.9052	2.9052
H8	2.2742	1.0979	2.4885	3.1779	2.2742	2.9052	2.9052		1.8146	3.5863	2.3164	3.5863	4.1310
H9	2.2742	1.0979	3.1779	2.4885	2.2742	2.9052	2.9052	1.8146		4.1310	3.5863	2.3164	3.5863
H10	2.2742	3.1779	1.0979	2.4885	2.2742	2.9052	2.9052	3.5863	4.1310		1.8146	3.5863	2.3164
H11	2.2742	2.4885	1.0979	3.1779	2.2742	2.9052	2.9052	2.3164	3.5863	1.8146		4.1310	3.5863
H12	2.2742	2.4885	3.1779	1.0979	2.2742	2.9052	2.9052	3.5863	2.3164	3.5863	4.1310		1.8146
H13	2.2742	3.1779	2.4885	1.0979	2.2742	2.9052	2.9052	4.1310	3.5863	2.3164	3.5863	1.8146

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	74.236	C1	C2	H8	116.678
C1	C2	H9	116.678	C1	C3	C5	74.236
C1	C3	H10	116.678	C1	C3	H11	116.678
C1	C4	C5	74.236	C1	C4	H12	116.678
C1	C4	H13	116.678	C2	C1	C3	87.349
C2	C1	C4	87.349	C2	C1	H6	127.118
C2	C5	C3	87.349	C2	C5	C4	87.349
C2	C5	H7	127.118	C3	C1	C4	87.349
C3	C1	H6	127.118	C3	C5	C4	87.349
C3	C5	H7	127.118	C4	C1	H6	127.118
C4	C5	H7	127.118	C5	C2	H8	116.678
C5	C2	H9	116.678	C5	C3	H10	116.678
C5	C3	H11	116.678	C5	C4	H12	116.678
C5	C4	H13	116.678	H8	C2	H9	111.465
H10	C3	H11	111.465	H12	C4	H13	111.465

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

using model chemistry: B97D3/6-311G*

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	-0.176
2	C	-0.355
3	C	-0.355
4	C	-0.355
5	C	-0.176
6	H	0.150
7	H	0.150
8	H	0.187
9	H	0.187
10	H	0.187
11	H	0.187
12	H	0.187
13	H	0.187

<r²>	92.512
(<r²>)^1/2	9.618

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

using model chemistry: B97D3/6-311G*

States and conformations

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