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	hartrees
Energy at 0K	-195.358262
Energy at 298.15K
HF Energy	-195.358262
Nuclear repulsion energy	179.742357

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3087	3087	0.00
2	A₁'	3034	3034	0.00
3	A₁'	1552	1552	0.00
4	A₁'	1123	1123	0.00
5	A₁'	900	900	0.00
6	A₁"	1004	1004	0.00
7	A₂'	3092	3092	0.00
8	A₂'	956	956	0.00
9	A₂"	3081	3081	149.77
10	A₂"	1255	1255	35.75
11	A₂"	860	860	3.87
12	E'	3096	3096	74.94
12	E'	3096	3096	74.93
13	E'	3030	3030	92.43
13	E'	3030	3030	92.45
14	E'	1501	1501	0.15
14	E'	1501	1501	0.15
15	E'	1263	1263	2.11
15	E'	1263	1263	2.11
16	E'	1113	1113	0.46
16	E'	1113	1113	0.45
17	E'	912	912	0.23
17	E'	912	912	0.23
18	E'	520	520	0.15
18	E'	520	520	0.15
19	E"	1212	1212	0.00
19	E"	1212	1212	0.00
20	E"	1147	1147	0.00
20	E"	1147	1147	0.00
21	E"	1029	1029	0.00
21	E"	1029	1029	0.00
22	E"	795	795	0.00
22	E"	795	795	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.937
C2	0.000	1.236	0.000
C3	1.071	-0.618	0.000
C4	-1.071	-0.618	0.000
C5	0.000	0.000	-0.937
H6	0.000	0.000	2.027
H7	0.000	0.000	-2.027
H8	0.905	1.848	0.000
H9	-0.905	1.848	0.000
H10	1.148	-1.708	0.000
H11	2.053	-0.141	0.000
H12	-2.053	-0.141	0.000
H13	-1.148	-1.708	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5511	1.5511	1.5511	1.8735	1.0905	2.9641	2.2610	2.2610	2.2610	2.2610	2.2610	2.2610
C2	1.5511		2.1412	2.1412	1.5511	2.3745	2.3745	1.0923	1.0923	3.1599	2.4720	2.4720	3.1599
C3	1.5511	2.1412		2.1412	1.5511	2.3745	2.3745	2.4720	3.1599	1.0923	1.0923	3.1599	2.4720
C4	1.5511	2.1412	2.1412		1.5511	2.3745	2.3745	3.1599	2.4720	2.4720	3.1599	1.0923	1.0923
C5	1.8735	1.5511	1.5511	1.5511		2.9641	1.0905	2.2610	2.2610	2.2610	2.2610	2.2610	2.2610
H6	1.0905	2.3745	2.3745	2.3745	2.9641		4.0546	2.8887	2.8887	2.8887	2.8887	2.8887	2.8887
H7	2.9641	2.3745	2.3745	2.3745	1.0905	4.0546		2.8887	2.8887	2.8887	2.8887	2.8887	2.8887
H8	2.2610	1.0923	2.4720	3.1599	2.2610	2.8887	2.8887		1.8094	3.5643	2.2967	3.5643	4.1061
H9	2.2610	1.0923	3.1599	2.4720	2.2610	2.8887	2.8887	1.8094		4.1061	3.5643	2.2967	3.5643
H10	2.2610	3.1599	1.0923	2.4720	2.2610	2.8887	2.8887	3.5643	4.1061		1.8094	3.5643	2.2967
H11	2.2610	2.4720	1.0923	3.1599	2.2610	2.8887	2.8887	2.2967	3.5643	1.8094		4.1061	3.5643
H12	2.2610	2.4720	3.1599	1.0923	2.2610	2.8887	2.8887	3.5643	2.2967	3.5643	4.1061		1.8094
H13	2.2610	3.1599	2.4720	1.0923	2.2610	2.8887	2.8887	4.1061	3.5643	2.2967	3.5643	1.8094

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	74.307	C1	C2	H8	116.527
C1	C2	H9	116.527	C1	C3	C5	74.307
C1	C3	H10	116.527	C1	C3	H11	116.527
C1	C4	C5	74.307	C1	C4	H12	116.527
C1	C4	H13	116.527	C2	C1	C3	87.298
C2	C1	C4	87.298	C2	C1	H6	127.154
C2	C5	C3	87.298	C2	C5	C4	87.298
C2	C5	H7	127.154	C3	C1	C4	87.298
C3	C1	H6	127.154	C3	C5	C4	87.298
C3	C5	H7	127.154	C4	C1	H6	127.154
C4	C5	H7	127.154	C5	C2	H8	116.527
C5	C2	H9	116.527	C5	C3	H10	116.527
C5	C3	H11	116.527	C5	C4	H12	116.527
C5	C4	H13	116.527	H8	C2	H9	111.837
H10	C3	H11	111.837	H12	C4	H13	111.837

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

using model chemistry: TPSSh/Def2TZVPP

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	-0.044
2	C	-0.036
3	C	-0.036
4	C	-0.036
5	C	-0.044
6	H	0.055
7	H	0.055
8	H	0.014
9	H	0.014
10	H	0.014
11	H	0.014
12	H	0.014
13	H	0.014

<r²>	91.656
(<r²>)^1/2	9.574

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

using model chemistry: TPSSh/Def2TZVPP

States and conformations

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