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	hartrees
Energy at 0K	-195.054131
Energy at 298.15K
HF Energy	-195.054131
Nuclear repulsion energy	179.613395

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3118	3000	0.00
2	A₁'	3060	2943	0.00
3	A₁'	1522	1464	0.00
4	A₁'	1148	1104	0.00
5	A₁'	911	876	0.00
6	A₁"	992	954	0.00
7	A₂'	3130	3011	0.00
8	A₂'	948	912	0.00
9	A₂"	3113	2994	125.57
10	A₂"	1258	1210	33.40
11	A₂"	871	838	4.85
12	E'	3134	3014	62.27
12	E'	3134	3014	62.26
13	E'	3057	2940	74.82
13	E'	3057	2940	74.82
14	E'	1467	1411	0.46
14	E'	1467	1411	0.46
15	E'	1269	1221	2.39
15	E'	1269	1221	2.39
16	E'	1106	1064	0.41
16	E'	1106	1064	0.41
17	E'	925	889	0.45
17	E'	925	889	0.45
18	E'	533	513	0.34
18	E'	533	513	0.34
19	E"	1201	1155	0.00
19	E"	1201	1155	0.00
20	E"	1146	1102	0.00
20	E"	1146	1102	0.00
21	E"	1016	977	0.00
21	E"	1016	977	0.00
22	E"	813	782	0.00
22	E"	813	782	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.936
C2	0.000	1.234	0.000
C3	1.069	-0.617	0.000
C4	-1.069	-0.617	0.000
C5	0.000	0.000	-0.936
H6	0.000	0.000	2.036
H7	0.000	0.000	-2.036
H8	0.911	1.853	0.000
H9	-0.911	1.853	0.000
H10	1.149	-1.715	0.000
H11	2.060	-0.138	0.000
H12	-2.060	-0.138	0.000
H13	-1.149	-1.715	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5487	1.5487	1.5487	1.8719	1.0998	2.9717	2.2669	2.2669	2.2669	2.2669	2.2669	2.2669
C2	1.5487		2.1372	2.1372	1.5487	2.3805	2.3805	1.1013	1.1013	3.1652	2.4749	2.4749	3.1652
C3	1.5487	2.1372		2.1372	1.5487	2.3805	2.3805	2.4749	3.1652	1.1013	1.1013	3.1652	2.4749
C4	1.5487	2.1372	2.1372		1.5487	2.3805	2.3805	3.1652	2.4749	2.4749	3.1652	1.1013	1.1013
C5	1.8719	1.5487	1.5487	1.5487		2.9717	1.0998	2.2669	2.2669	2.2669	2.2669	2.2669	2.2669
H6	1.0998	2.3805	2.3805	2.3805	2.9717		4.0715	2.8995	2.8995	2.8995	2.8995	2.8995	2.8995
H7	2.9717	2.3805	2.3805	2.3805	1.0998	4.0715		2.8995	2.8995	2.8995	2.8995	2.8995	2.8995
H8	2.2669	1.1013	2.4749	3.1652	2.2669	2.8995	2.8995		1.8219	3.5762	2.2983	3.5762	4.1202
H9	2.2669	1.1013	3.1652	2.4749	2.2669	2.8995	2.8995	1.8219		4.1202	3.5762	2.2983	3.5762
H10	2.2669	3.1652	1.1013	2.4749	2.2669	2.8995	2.8995	3.5762	4.1202		1.8219	3.5762	2.2983
H11	2.2669	2.4749	1.1013	3.1652	2.2669	2.8995	2.8995	2.2983	3.5762	1.8219		4.1202	3.5762
H12	2.2669	2.4749	3.1652	1.1013	2.2669	2.8995	2.8995	3.5762	2.2983	3.5762	4.1202		1.8219
H13	2.2669	3.1652	2.4749	1.1013	2.2669	2.8995	2.8995	4.1202	3.5762	2.2983	3.5762	1.8219

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	74.362	C1	C2	H8	116.602
C1	C2	H9	116.602	C1	C3	C5	74.362
C1	C3	H10	116.602	C1	C3	H11	116.602
C1	C4	C5	74.362	C1	C4	H12	116.602
C1	C4	H13	116.602	C2	C1	C3	87.259
C2	C1	C4	87.259	C2	C1	H6	127.181
C2	C5	C3	87.259	C2	C5	C4	87.259
C2	C5	H7	127.181	C3	C1	C4	87.259
C3	C1	H6	127.181	C3	C5	C4	87.259
C3	C5	H7	127.181	C4	C1	H6	127.181
C4	C5	H7	127.181	C5	C2	H8	116.602
C5	C2	H9	116.602	C5	C3	H10	116.602
C5	C3	H11	116.602	C5	C4	H12	116.602
C5	C4	H13	116.602	H8	C2	H9	111.608
H10	C3	H11	111.608	H12	C4	H13	111.608

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

using model chemistry: HSEh1PBE/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	-0.116
2	C	0.048
3	C	0.048
4	C	0.048
5	C	-0.116
6	H	-0.022
7	H	-0.022
8	H	0.022
9	H	0.022
10	H	0.022
11	H	0.022
12	H	0.022
13	H	0.022

<r²>	91.704
(<r²>)^1/2	9.576

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

using model chemistry: HSEh1PBE/cc-pVDZ

States and conformations

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