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	hartrees
Energy at 0K	-195.243917
Energy at 298.15K
HF Energy	-195.243917
Nuclear repulsion energy	179.523502

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3127	2997	0.00
2	A₁'	3070	2942	0.00
3	A₁'	1544	1479	0.00
4	A₁'	1144	1096	0.00
5	A₁'	911	873	0.00
6	A₁"	996	955	0.00
7	A₂'	3137	3006	0.00
8	A₂'	951	912	0.00
9	A₂"	3121	2991	136.06
10	A₂"	1256	1204	40.64
11	A₂"	867	831	5.12
12	E'	3141	3010	69.77
12	E'	3141	3010	69.78
13	E'	3066	2938	86.06
13	E'	3066	2938	86.06
14	E'	1490	1428	0.76
14	E'	1490	1428	0.76
15	E'	1266	1213	2.71
15	E'	1266	1213	2.71
16	E'	1108	1062	0.34
16	E'	1108	1062	0.34
17	E'	919	881	0.53
17	E'	919	881	0.53
18	E'	537	514	0.20
18	E'	537	514	0.20
19	E"	1205	1155	0.00
19	E"	1205	1155	0.00
20	E"	1144	1096	0.00
20	E"	1144	1096	0.00
21	E"	1021	979	0.00
21	E"	1021	979	0.00
22	E"	807	773	0.00
22	E"	807	773	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.937
C2	0.000	1.236	0.000
C3	1.070	-0.618	0.000
C4	-1.070	-0.618	0.000
C5	0.000	0.000	-0.937
H6	0.000	0.000	2.034
H7	0.000	0.000	-2.034
H8	0.907	1.853	0.000
H9	-0.907	1.853	0.000
H10	1.151	-1.713	0.000
H11	2.059	-0.141	0.000
H12	-2.059	-0.141	0.000
H13	-1.151	-1.713	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5511	1.5511	1.5511	1.8747	1.0963	2.9710	2.2666	2.2666	2.2666	2.2666	2.2666	2.2666
C2	1.5511		2.1405	2.1405	1.5511	2.3797	2.3797	1.0977	1.0977	3.1652	2.4767	2.4767	3.1652
C3	1.5511	2.1405		2.1405	1.5511	2.3797	2.3797	2.4767	3.1652	1.0977	1.0977	3.1652	2.4767
C4	1.5511	2.1405	2.1405		1.5511	2.3797	2.3797	3.1652	2.4767	2.4767	3.1652	1.0977	1.0977
C5	1.8747	1.5511	1.5511	1.5511		2.9710	1.0963	2.2666	2.2666	2.2666	2.2666	2.2666	2.2666
H6	1.0963	2.3797	2.3797	2.3797	2.9710		4.0673	2.8973	2.8973	2.8973	2.8973	2.8973	2.8973
H7	2.9710	2.3797	2.3797	2.3797	1.0963	4.0673		2.8973	2.8973	2.8973	2.8973	2.8973	2.8973
H8	2.2666	1.0977	2.4767	3.1652	2.2666	2.8973	2.8973		1.8148	3.5743	2.3028	3.5743	4.1177
H9	2.2666	1.0977	3.1652	2.4767	2.2666	2.8973	2.8973	1.8148		4.1177	3.5743	2.3028	3.5743
H10	2.2666	3.1652	1.0977	2.4767	2.2666	2.8973	2.8973	3.5743	4.1177		1.8148	3.5743	2.3028
H11	2.2666	2.4767	1.0977	3.1652	2.2666	2.8973	2.8973	2.3028	3.5743	1.8148		4.1177	3.5743
H12	2.2666	2.4767	3.1652	1.0977	2.2666	2.8973	2.8973	3.5743	2.3028	3.5743	4.1177		1.8148
H13	2.2666	3.1652	2.4767	1.0977	2.2666	2.8973	2.8973	4.1177	3.5743	2.3028	3.5743	1.8148

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	74.361	C1	C2	H8	116.635
C1	C2	H9	116.635	C1	C3	C5	74.361
C1	C3	H10	116.635	C1	C3	H11	116.635
C1	C4	C5	74.361	C1	C4	H12	116.635
C1	C4	H13	116.635	C2	C1	C3	87.259
C2	C1	C4	87.259	C2	C1	H6	127.180
C2	C5	C3	87.259	C2	C5	C4	87.259
C2	C5	H7	127.180	C3	C1	C4	87.259
C3	C1	H6	127.180	C3	C5	C4	87.259
C3	C5	H7	127.180	C4	C1	H6	127.180
C4	C5	H7	127.180	C5	C2	H8	116.635
C5	C2	H9	116.635	C5	C3	H10	116.635
C5	C3	H11	116.635	C5	C4	H12	116.635
C5	C4	H13	116.635	H8	C2	H9	111.518
H10	C3	H11	111.518	H12	C4	H13	111.518

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

using model chemistry: mPW1PW91/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	0.923
2	C	0.705
3	C	0.705
4	C	0.705
5	C	0.923
6	H	-0.542
7	H	-0.542
8	H	-0.479
9	H	-0.479
10	H	-0.479
11	H	-0.479
12	H	-0.479
13	H	-0.479

<r²>	91.860
(<r²>)^1/2	9.584

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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