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	hartrees
Energy at 0K	-195.221325
Energy at 298.15K
HF Energy	-195.221325
Nuclear repulsion energy	177.043377

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3167	3044	0.00
2	A₁'	3075	2956	0.00
3	A₁'	1561	1501	0.00
4	A₁'	1136	1092	0.00
5	A₁'	915	879	0.00
6	A₁"	999	960	0.00
7	A₂'	3142	3020	0.00
8	A₂'	963	926	0.00
9	A₂"	3154	3032	119.57
10	A₂"	1257	1208	49.62
11	A₂"	833	801	11.17
12	E'	3154	3032	83.63
12	E'	3154	3032	83.63
13	E'	3068	2949	97.87
13	E'	3068	2949	97.87
14	E'	1517	1458	3.04
14	E'	1517	1458	3.04
15	E'	1251	1203	1.32
15	E'	1251	1203	1.32
16	E'	1109	1066	0.28
16	E'	1109	1066	0.28
17	E'	894	860	4.09
17	E'	894	860	4.09
18	E'	547	526	0.70
18	E'	547	526	0.70
19	E"	1229	1181	0.00
19	E"	1229	1181	0.00
20	E"	1151	1106	0.00
20	E"	1151	1106	0.00
21	E"	1036	996	0.00
21	E"	1036	996	0.00
22	E"	777	747	0.00
22	E"	777	747	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.959
C2	0.000	1.257	0.000
C3	1.088	-0.628	0.000
C4	-1.088	-0.628	0.000
C5	0.000	0.000	-0.959
H6	0.000	0.000	2.049
H7	0.000	0.000	-2.049
H8	0.905	1.874	0.000
H9	-0.905	1.874	0.000
H10	1.170	-1.721	0.000
H11	2.075	-0.153	0.000
H12	-2.075	-0.153	0.000
H13	-1.170	-1.721	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5808	1.5808	1.5808	1.9179	1.0903	3.0082	2.2912	2.2912	2.2912	2.2912	2.2912	2.2912
C2	1.5808		2.1767	2.1767	1.5808	2.4039	2.4039	1.0955	1.0955	3.1992	2.5088	2.5088	3.1992
C3	1.5808	2.1767		2.1767	1.5808	2.4039	2.4039	2.5088	3.1992	1.0955	1.0955	3.1992	2.5088
C4	1.5808	2.1767	2.1767		1.5808	2.4039	2.4039	3.1992	2.5088	2.5088	3.1992	1.0955	1.0955
C5	1.9179	1.5808	1.5808	1.5808		3.0082	1.0903	2.2912	2.2912	2.2912	2.2912	2.2912	2.2912
H6	1.0903	2.4039	2.4039	2.4039	3.0082		4.0985	2.9205	2.9205	2.9205	2.9205	2.9205	2.9205
H7	3.0082	2.4039	2.4039	2.4039	1.0903	4.0985		2.9205	2.9205	2.9205	2.9205	2.9205	2.9205
H8	2.2912	1.0955	2.5088	3.1992	2.2912	2.9205	2.9205		1.8104	3.6042	2.3402	3.6042	4.1506
H9	2.2912	1.0955	3.1992	2.5088	2.2912	2.9205	2.9205	1.8104		4.1506	3.6042	2.3402	3.6042
H10	2.2912	3.1992	1.0955	2.5088	2.2912	2.9205	2.9205	3.6042	4.1506		1.8104	3.6043	2.3402
H11	2.2912	2.5088	1.0955	3.1992	2.2912	2.9205	2.9205	2.3402	3.6042	1.8104		4.1506	3.6043
H12	2.2912	2.5088	3.1992	1.0955	2.2912	2.9205	2.9205	3.6042	2.3402	3.6043	4.1506		1.8104
H13	2.2912	3.1992	2.5088	1.0955	2.2912	2.9205	2.9205	4.1506	3.6042	2.3402	3.6043	1.8104

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	74.690	C1	C2	H8	116.599
C1	C2	H9	116.599	C1	C3	C5	74.690
C1	C3	H10	116.599	C1	C3	H11	116.599
C1	C4	C5	74.690	C1	C4	H12	116.599
C1	C4	H13	116.599	C2	C1	C3	87.021
C2	C1	C4	87.021	C2	C1	H6	127.345
C2	C5	C3	87.021	C2	C5	C4	87.021
C2	C5	H7	127.345	C3	C1	C4	87.021
C3	C1	H6	127.345	C3	C5	C4	87.021
C3	C5	H7	127.345	C4	C1	H6	127.345
C4	C5	H7	127.345	C5	C2	H8	116.599
C5	C2	H9	116.599	C5	C3	H10	116.599
C5	C3	H11	116.599	C5	C4	H12	116.599
C5	C4	H13	116.599	H8	C2	H9	111.444
H10	C3	H11	111.444	H12	C4	H13	111.444

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

using model chemistry: B3LYP/LANL2DZ

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	-0.207
2	C	-0.416
3	C	-0.416
4	C	-0.416
5	C	-0.207
6	H	0.232
7	H	0.232
8	H	0.200
9	H	0.200
10	H	0.200
11	H	0.200
12	H	0.200
13	H	0.200

<r²>	93.579
(<r²>)^1/2	9.674

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

using model chemistry: B3LYP/LANL2DZ

States and conformations

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