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	hartrees
Energy at 0K	-195.310999
Energy at 298.15K
HF Energy	-195.310999
Nuclear repulsion energy	179.001914

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3089	2988	0.00
2	A₁'	3036	2936	0.00
3	A₁'	1546	1496	0.00
4	A₁'	1126	1089	0.00
5	A₁'	899	870	0.00
6	A₁"	991	958	0.00
7	A₂'	3098	2997	0.00
8	A₂'	940	910	0.00
9	A₂"	3081	2981	166.11
10	A₂"	1249	1208	35.00
11	A₂"	858	830	3.87
12	E'	3103	3001	85.58
12	E'	3103	3001	85.59
13	E'	3032	2933	102.79
13	E'	3032	2933	102.79
14	E'	1494	1445	0.06
14	E'	1494	1445	0.06
15	E'	1256	1215	2.12
15	E'	1256	1215	2.12
16	E'	1102	1066	0.56
16	E'	1102	1066	0.55
17	E'	908	878	0.23
17	E'	908	878	0.23
18	E'	518	501	0.11
18	E'	518	501	0.11
19	E"	1198	1159	0.00
19	E"	1198	1159	0.00
20	E"	1138	1101	0.00
20	E"	1138	1101	0.00
21	E"	1016	983	0.00
21	E"	1016	983	0.00
22	E"	795	769	0.00
22	E"	795	769	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.941
C2	0.000	1.240	0.000
C3	1.074	-0.620	0.000
C4	-1.074	-0.620	0.000
C5	0.000	0.000	-0.941
H6	0.000	0.000	2.039
H7	0.000	0.000	-2.039
H8	0.910	1.857	0.000
H9	-0.910	1.857	0.000
H10	1.154	-1.716	0.000
H11	2.063	-0.141	0.000
H12	-2.063	-0.141	0.000
H13	-1.154	-1.716	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5564	1.5564	1.5564	1.8818	1.0981	2.9798	2.2719	2.2719	2.2719	2.2719	2.2719	2.2719
C2	1.5564		2.1474	2.1474	1.5564	2.3863	2.3863	1.0993	1.0993	3.1732	2.4825	2.4825	3.1732
C3	1.5564	2.1474		2.1474	1.5564	2.3863	2.3863	2.4825	3.1732	1.0993	1.0993	3.1732	2.4825
C4	1.5564	2.1474	2.1474		1.5564	2.3863	2.3863	3.1732	2.4825	2.4825	3.1732	1.0993	1.0993
C5	1.8818	1.5564	1.5564	1.5564		2.9798	1.0981	2.2719	2.2719	2.2719	2.2719	2.2719	2.2719
H6	1.0981	2.3863	2.3863	2.3863	2.9798		4.0779	2.9041	2.9041	2.9041	2.9041	2.9041	2.9041
H7	2.9798	2.3863	2.3863	2.3863	1.0981	4.0779		2.9041	2.9041	2.9041	2.9041	2.9041	2.9041
H8	2.2719	1.0993	2.4825	3.1732	2.2719	2.9041	2.9041		1.8191	3.5818	2.3072	3.5818	4.1263
H9	2.2719	1.0993	3.1732	2.4825	2.2719	2.9041	2.9041	1.8191		4.1263	3.5818	2.3072	3.5818
H10	2.2719	3.1732	1.0993	2.4825	2.2719	2.9041	2.9041	3.5818	4.1263		1.8191	3.5818	2.3072
H11	2.2719	2.4825	1.0993	3.1732	2.2719	2.9041	2.9041	2.3072	3.5818	1.8191		4.1263	3.5818
H12	2.2719	2.4825	3.1732	1.0993	2.2719	2.9041	2.9041	3.5818	2.3072	3.5818	4.1263		1.8191
H13	2.2719	3.1732	2.4825	1.0993	2.2719	2.9041	2.9041	4.1263	3.5818	2.3072	3.5818	1.8191

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	74.390	C1	C2	H8	116.576
C1	C2	H9	116.576	C1	C3	C5	74.390
C1	C3	H10	116.576	C1	C3	H11	116.576
C1	C4	C5	74.390	C1	C4	H12	116.576
C1	C4	H13	116.576	C2	C1	C3	87.238
C2	C1	C4	87.238	C2	C1	H6	127.195
C2	C5	C3	87.238	C2	C5	C4	87.238
C2	C5	H7	127.195	C3	C1	C4	87.239
C3	C1	H6	127.195	C3	C5	C4	87.239
C3	C5	H7	127.195	C4	C1	H6	127.195
C4	C5	H7	127.195	C5	C2	H8	116.576
C5	C2	H9	116.576	C5	C3	H10	116.576
C5	C3	H11	116.576	C5	C4	H12	116.576
C5	C4	H13	116.576	H8	C2	H9	111.663
H10	C3	H11	111.663	H12	C4	H13	111.663

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

using model chemistry: TPSSh/aug-cc-pVDZ

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	0.937
2	C	0.708
3	C	0.708
4	C	0.708
5	C	0.937
6	H	-0.543
7	H	-0.543
8	H	-0.485
9	H	-0.485
10	H	-0.485
11	H	-0.485
12	H	-0.485
13	H	-0.485

<r²>	92.355
(<r²>)^1/2	9.610

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

using model chemistry: TPSSh/aug-cc-pVDZ

States and conformations

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