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	hartrees
Energy at 0K	-195.058389
Energy at 298.15K
HF Energy	-195.058389
Nuclear repulsion energy	178.959912

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3021	3000	0.00
2	A₁'	2973	2953	0.00
3	A₁'	1495	1485	0.00
4	A₁'	1102	1094	0.00
5	A₁'	878	871	0.00
6	A₁"	970	964	0.00
7	A₂'	3033	3012	0.00
8	A₂'	934	928	0.00
9	A₂"	3016	2995	141.10
10	A₂"	1204	1196	40.05
11	A₂"	835	829	3.93
12	E'	3037	3016	67.35
12	E'	3037	3016	67.34
13	E'	2970	2950	83.72
13	E'	2970	2950	83.72
14	E'	1443	1433	0.61
14	E'	1443	1433	0.61
15	E'	1217	1208	2.89
15	E'	1217	1208	2.89
16	E'	1079	1072	0.23
16	E'	1079	1072	0.23
17	E'	887	880	0.33
17	E'	887	880	0.33
18	E'	520	517	0.20
18	E'	520	517	0.20
19	E"	1167	1159	0.00
19	E"	1167	1159	0.00
20	E"	1101	1094	0.00
20	E"	1101	1094	0.00
21	E"	991	984	0.00
21	E"	991	984	0.00
22	E"	770	765	0.00
22	E"	770	765	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.940
C2	0.000	1.241	0.000
C3	1.075	-0.621	0.000
C4	-1.075	-0.621	0.000
C5	0.000	0.000	-0.940
H6	0.000	0.000	2.038
H7	0.000	0.000	-2.038
H8	0.911	1.857	0.000
H9	-0.911	1.857	0.000
H10	1.153	-1.717	0.000
H11	2.064	-0.140	0.000
H12	-2.064	-0.140	0.000
H13	-1.153	-1.717	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5569	1.5569	1.5569	1.8795	1.0978	2.9773	2.2718	2.2718	2.2718	2.2718	2.2718	2.2718
C2	1.5569		2.1499	2.1499	1.5569	2.3859	2.3859	1.0992	1.0992	3.1751	2.4832	2.4832	3.1751
C3	1.5569	2.1499		2.1499	1.5569	2.3859	2.3859	2.4832	3.1751	1.0992	1.0992	3.1751	2.4832
C4	1.5569	2.1499	2.1499		1.5569	2.3859	2.3859	3.1751	2.4832	2.4832	3.1751	1.0992	1.0992
C5	1.8795	1.5569	1.5569	1.5569		2.9773	1.0978	2.2718	2.2718	2.2718	2.2718	2.2718	2.2718
H6	1.0978	2.3859	2.3859	2.3859	2.9773		4.0751	2.9034	2.9034	2.9034	2.9034	2.9034	2.9034
H7	2.9773	2.3859	2.3859	2.3859	1.0978	4.0751		2.9034	2.9034	2.9034	2.9034	2.9034	2.9034
H8	2.2718	1.0992	2.4832	3.1751	2.2718	2.9034	2.9034		1.8210	3.5824	2.3061	3.5824	4.1271
H9	2.2718	1.0992	3.1751	2.4832	2.2718	2.9034	2.9034	1.8210		4.1271	3.5824	2.3061	3.5824
H10	2.2718	3.1751	1.0992	2.4832	2.2718	2.9034	2.9034	3.5824	4.1271		1.8210	3.5824	2.3061
H11	2.2718	2.4832	1.0992	3.1751	2.2718	2.9034	2.9034	2.3061	3.5824	1.8210		4.1271	3.5824
H12	2.2718	2.4832	3.1751	1.0992	2.2718	2.9034	2.9034	3.5824	2.3061	3.5824	4.1271		1.8210
H13	2.2718	3.1751	2.4832	1.0992	2.2718	2.9034	2.9034	4.1271	3.5824	2.3061	3.5824	1.8210

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	74.258	C1	C2	H8	116.531
C1	C2	H9	116.531	C1	C3	C5	74.258
C1	C3	H10	116.531	C1	C3	H11	116.531
C1	C4	C5	74.258	C1	C4	H12	116.531
C1	C4	H13	116.531	C2	C1	C3	87.333
C2	C1	C4	87.333	C2	C1	H6	127.129
C2	C5	C3	87.333	C2	C5	C4	87.333
C2	C5	H7	127.129	C3	C1	C4	87.333
C3	C1	H6	127.129	C3	C5	C4	87.333
C3	C5	H7	127.129	C4	C1	H6	127.129
C4	C5	H7	127.129	C5	C2	H8	116.531
C5	C2	H9	116.531	C5	C3	H10	116.531
C5	C3	H11	116.531	C5	C4	H12	116.531
C5	C4	H13	116.531	H8	C2	H9	111.852
H10	C3	H11	111.852	H12	C4	H13	111.852

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

using model chemistry: PBEPBEultrafine/cc-pVTZ

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	-0.067
2	C	-0.099
3	C	-0.099
4	C	-0.099
5	C	-0.067
6	H	0.052
7	H	0.052
8	H	0.054
9	H	0.054
10	H	0.054
11	H	0.054
12	H	0.054
13	H	0.054

<r²>	92.466
(<r²>)^1/2	9.616

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

using model chemistry: PBEPBEultrafine/cc-pVTZ

States and conformations

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