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	hartrees
Energy at 0K	-195.367341
Energy at 298.15K
HF Energy	-195.367341
Nuclear repulsion energy	179.779626

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3083	3083	0.00
2	A₁'	3030	3030	0.00
3	A₁'	1552	1552	0.00
4	A₁'	1123	1123	0.00
5	A₁'	899	899	0.00
6	A₁"	1003	1003	0.00
7	A₂'	3087	3087	0.00
8	A₂'	956	956	0.00
9	A₂"	3077	3077	150.43
10	A₂"	1254	1254	37.69
11	A₂"	860	860	3.68
12	E'	3092	3092	76.32
12	E'	3092	3092	76.27
13	E'	3026	3026	93.13
13	E'	3026	3026	93.14
14	E'	1502	1502	0.13
14	E'	1502	1502	0.13
15	E'	1263	1263	2.22
15	E'	1263	1263	2.22
16	E'	1113	1113	0.43
16	E'	1113	1113	0.43
17	E'	911	911	0.22
17	E'	911	911	0.22
18	E'	520	520	0.14
18	E'	520	520	0.14
19	E"	1213	1213	0.00
19	E"	1213	1213	0.00
20	E"	1146	1146	0.00
20	E"	1146	1146	0.00
21	E"	1029	1029	0.00
21	E"	1029	1029	0.00
22	E"	794	794	0.00
22	E"	794	794	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	0.904	1.848	0.000
H9	-0.904	1.848	0.000
H10	1.148	-1.707	0.000
H11	2.052	-0.141	0.000
H12	-2.052	-0.141	0.000
H13	-1.148	-1.707	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5509	1.5509	1.5509	1.8733	1.0899	2.9632	2.2604	2.2604	2.2604	2.2604	2.2604	2.2604
C2	1.5509		2.1410	2.1410	1.5509	2.3738	2.3738	1.0917	1.0917	3.1591	2.4716	2.4716	3.1591
C3	1.5509	2.1410		2.1410	1.5509	2.3738	2.3738	2.4716	3.1591	1.0917	1.0917	3.1591	2.4716
C4	1.5509	2.1410	2.1410		1.5509	2.3738	2.3738	3.1591	2.4716	2.4716	3.1591	1.0917	1.0917
C5	1.8733	1.5509	1.5509	1.5509		2.9632	1.0899	2.2604	2.2604	2.2604	2.2604	2.2604	2.2604
H6	1.0899	2.3738	2.3738	2.3738	2.9632		4.0531	2.8878	2.8878	2.8878	2.8878	2.8878	2.8878
H7	2.9632	2.3738	2.3738	2.3738	1.0899	4.0531		2.8878	2.8878	2.8878	2.8878	2.8878	2.8878
H8	2.2604	1.0917	2.4716	3.1591	2.2604	2.8878	2.8878		1.8082	3.5632	2.2966	3.5632	4.1048
H9	2.2604	1.0917	3.1591	2.4716	2.2604	2.8878	2.8878	1.8082		4.1048	3.5632	2.2966	3.5632
H10	2.2604	3.1591	1.0917	2.4716	2.2604	2.8878	2.8878	3.5632	4.1048		1.8082	3.5632	2.2966
H11	2.2604	2.4716	1.0917	3.1591	2.2604	2.8878	2.8878	2.2966	3.5632	1.8082		4.1048	3.5632
H12	2.2604	2.4716	3.1591	1.0917	2.2604	2.8878	2.8878	3.5632	2.2966	3.5632	4.1048		1.8082
H13	2.2604	3.1591	2.4716	1.0917	2.2604	2.8878	2.8878	4.1048	3.5632	2.2966	3.5632	1.8082

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	74.305	C1	C2	H8	116.531
C1	C2	H9	116.531	C1	C3	C5	74.305
C1	C3	H10	116.531	C1	C3	H11	116.531
C1	C4	C5	74.305	C1	C4	H12	116.531
C1	C4	H13	116.531	C2	C1	C3	87.300
C2	C1	C4	87.300	C2	C1	H6	127.153
C2	C5	C3	87.300	C2	C5	C4	87.300
C2	C5	H7	127.153	C3	C1	C4	87.299
C3	C1	H6	127.153	C3	C5	C4	87.299
C3	C5	H7	127.153	C4	C1	H6	127.153
C4	C5	H7	127.153	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	111.829
H10	C3	H11	111.829	H12	C4	H13	111.829

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

using model chemistry: TPSSh/aug-cc-pVQZ

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	-0.474
2	C	-0.932
3	C	-0.932
4	C	-0.932
5	C	-0.474
6	H	0.694
7	H	0.694
8	H	0.393
9	H	0.393
10	H	0.393
11	H	0.393
12	H	0.393
13	H	0.393

<r²>	91.651
(<r²>)^1/2	9.573

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

using model chemistry: TPSSh/aug-cc-pVQZ

States and conformations

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