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	hartrees
Energy at 0K	-195.336025
Energy at 298.15K
HF Energy	-195.336025
Nuclear repulsion energy	179.435814

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3088	3088	0.00
2	A₁'	3032	3032	0.00
3	A₁'	1555	1555	0.00
4	A₁'	1126	1126	0.00
5	A₁'	902	902	0.00
6	A₁"	1002	1002	0.00
7	A₂'	3090	3090	0.00
8	A₂'	954	954	0.00
9	A₂"	3082	3082	160.95
10	A₂"	1256	1256	37.99
11	A₂"	862	862	5.18
12	E'	3096	3096	84.47
12	E'	3096	3096	84.46
13	E'	3028	3028	96.45
13	E'	3028	3028	96.47
14	E'	1504	1504	0.08
14	E'	1504	1504	0.08
15	E'	1263	1263	2.26
15	E'	1263	1263	2.26
16	E'	1112	1112	0.34
16	E'	1112	1112	0.34
17	E'	912	912	0.27
17	E'	912	912	0.27
18	E'	522	522	0.20
18	E'	522	522	0.20
19	E"	1209	1209	0.00
19	E"	1209	1209	0.00
20	E"	1148	1148	0.00
20	E"	1148	1148	0.00
21	E"	1027	1027	0.00
21	E"	1027	1027	0.00
22	E"	796	796	0.00
22	E"	796	796	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.939
C2	0.000	1.238	0.000
C3	1.072	-0.619	0.000
C4	-1.072	-0.619	0.000
C5	0.000	0.000	-0.939
H6	0.000	0.000	2.031
H7	0.000	0.000	-2.031
H8	0.906	1.851	0.000
H9	-0.906	1.851	0.000
H10	1.150	-1.710	0.000
H11	2.056	-0.141	0.000
H12	-2.056	-0.141	0.000
H13	-1.150	-1.710	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5538	1.5538	1.5538	1.8785	1.0921	2.9706	2.2649	2.2649	2.2649	2.2649	2.2649	2.2649
C2	1.5538		2.1440	2.1440	1.5538	2.3788	2.3788	1.0941	1.0941	3.1644	2.4756	2.4756	3.1644
C3	1.5538	2.1440		2.1440	1.5538	2.3788	2.3788	2.4756	3.1644	1.0941	1.0941	3.1644	2.4756
C4	1.5538	2.1440	2.1440		1.5538	2.3788	2.3788	3.1644	2.4756	2.4756	3.1644	1.0941	1.0941
C5	1.8785	1.5538	1.5538	1.5538		2.9706	1.0921	2.2649	2.2649	2.2649	2.2649	2.2649	2.2649
H6	1.0921	2.3788	2.3788	2.3788	2.9706		4.0627	2.8938	2.8938	2.8938	2.8938	2.8938	2.8938
H7	2.9706	2.3788	2.3788	2.3788	1.0921	4.0627		2.8938	2.8938	2.8938	2.8938	2.8938	2.8938
H8	2.2649	1.0941	2.4756	3.1644	2.2649	2.8938	2.8938		1.8121	3.5697	2.3002	3.5697	4.1123
H9	2.2649	1.0941	3.1644	2.4756	2.2649	2.8938	2.8938	1.8121		4.1123	3.5697	2.3002	3.5697
H10	2.2649	3.1644	1.0941	2.4756	2.2649	2.8938	2.8938	3.5697	4.1123		1.8121	3.5697	2.3002
H11	2.2649	2.4756	1.0941	3.1644	2.2649	2.8938	2.8938	2.3002	3.5697	1.8121		4.1123	3.5697
H12	2.2649	2.4756	3.1644	1.0941	2.2649	2.8938	2.8938	3.5697	2.3002	3.5697	4.1123		1.8121
H13	2.2649	3.1644	2.4756	1.0941	2.2649	2.8938	2.8938	4.1123	3.5697	2.3002	3.5697	1.8121

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	74.381	C1	C2	H8	116.522
C1	C2	H9	116.522	C1	C3	C5	74.381
C1	C3	H10	116.522	C1	C3	H11	116.523
C1	C4	C5	74.381	C1	C4	H12	116.523
C1	C4	H13	116.522	C2	C1	C3	87.244
C2	C1	C4	87.244	C2	C1	H6	127.191
C2	C5	C3	87.244	C2	C5	C4	87.244
C2	C5	H7	127.191	C3	C1	C4	87.244
C3	C1	H6	127.191	C3	C5	C4	87.244
C3	C5	H7	127.191	C4	C1	H6	127.191
C4	C5	H7	127.191	C5	C2	H8	116.522
C5	C2	H9	116.522	C5	C3	H10	116.522
C5	C3	H11	116.523	C5	C4	H12	116.523
C5	C4	H13	116.522	H8	C2	H9	111.812
H10	C3	H11	111.812	H12	C4	H13	111.812

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

using model chemistry: TPSSh/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	-0.181
2	C	-0.145
3	C	-0.145
4	C	-0.145
5	C	-0.181
6	H	0.073
7	H	0.073
8	H	0.108
9	H	0.108
10	H	0.108
11	H	0.108
12	H	0.108
13	H	0.108

<r²>	91.836
(<r²>)^1/2	9.583

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

using model chemistry: TPSSh/6-311G**

States and conformations

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