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	hartrees
Energy at 0K	-195.239567
Energy at 298.15K
HF Energy	-195.239567
Nuclear repulsion energy	179.868302

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3138	2986	0.00
2	A₁'	3077	2929	0.00
3	A₁'	1563	1488	0.00
4	A₁'	1146	1091	0.00
5	A₁'	912	868	0.00
6	A₁"	1007	958	0.00
7	A₂'	3141	2989	0.00
8	A₂'	972	925	0.00
9	A₂"	3133	2982	141.15
10	A₂"	1270	1209	48.21
11	A₂"	876	833	7.10
12	E'	3145	2993	70.20
12	E'	3145	2993	70.20
13	E'	3074	2925	87.05
13	E'	3074	2925	87.04
14	E'	1508	1436	0.51
14	E'	1508	1436	0.51
15	E'	1278	1216	2.74
15	E'	1278	1216	2.74
16	E'	1123	1069	0.28
16	E'	1123	1069	0.28
17	E'	927	882	0.84
17	E'	927	882	0.84
18	E'	546	519	0.27
18	E'	546	519	0.27
19	E"	1223	1164	0.00
19	E"	1223	1164	0.00
20	E"	1158	1102	0.00
20	E"	1158	1102	0.00
21	E"	1036	986	0.00
21	E"	1036	986	0.00
22	E"	813	774	0.00
22	E"	813	774	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	2.028
H7	0.000	0.000	-2.028
H8	0.905	1.850	0.000
H9	-0.905	1.850	0.000
H10	1.150	-1.708	0.000
H11	2.054	-0.142	0.000
H12	-2.054	-0.142	0.000
H13	-1.150	-1.708	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5487	1.5487	1.5487	1.8714	1.0920	2.9634	2.2618	2.2618	2.2618	2.2618	2.2618	2.2618
C2	1.5487		2.1375	2.1375	1.5487	2.3737	2.3737	1.0942	1.0942	3.1590	2.4724	2.4724	3.1590
C3	1.5487	2.1375		2.1375	1.5487	2.3737	2.3737	2.4724	3.1590	1.0942	1.0942	3.1590	2.4724
C4	1.5487	2.1375	2.1375		1.5487	2.3737	2.3737	3.1590	2.4724	2.4724	3.1590	1.0942	1.0942
C5	1.8714	1.5487	1.5487	1.5487		2.9634	1.0920	2.2618	2.2618	2.2618	2.2618	2.2618	2.2618
H6	1.0920	2.3737	2.3737	2.3737	2.9634		4.0554	2.8899	2.8899	2.8899	2.8899	2.8899	2.8899
H7	2.9634	2.3737	2.3737	2.3737	1.0920	4.0554		2.8899	2.8899	2.8899	2.8899	2.8899	2.8899
H8	2.2618	1.0942	2.4724	3.1590	2.2618	2.8899	2.8899		1.8090	3.5666	2.2996	3.5666	4.1086
H9	2.2618	1.0942	3.1590	2.4724	2.2618	2.8899	2.8899	1.8090		4.1086	3.5666	2.2996	3.5666
H10	2.2618	3.1590	1.0942	2.4724	2.2618	2.8899	2.8899	3.5666	4.1086		1.8090	3.5666	2.2996
H11	2.2618	2.4724	1.0942	3.1590	2.2618	2.8899	2.8899	2.2996	3.5666	1.8090		4.1086	3.5666
H12	2.2618	2.4724	3.1590	1.0942	2.2618	2.8899	2.8899	3.5666	2.2996	3.5666	4.1086		1.8090
H13	2.2618	3.1590	2.4724	1.0942	2.2618	2.8899	2.8899	4.1086	3.5666	2.2996	3.5666	1.8090

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	74.338	C1	C2	H8	116.643
C1	C2	H9	116.643	C1	C3	C5	74.338
C1	C3	H10	116.643	C1	C3	H11	116.643
C1	C4	C5	74.338	C1	C4	H12	116.643
C1	C4	H13	116.643	C2	C1	C3	87.276
C2	C1	C4	87.276	C2	C1	H6	127.169
C2	C5	C3	87.276	C2	C5	C4	87.276
C2	C5	H7	127.169	C3	C1	C4	87.276
C3	C1	H6	127.169	C3	C5	C4	87.276
C3	C5	H7	127.169	C4	C1	H6	127.169
C4	C5	H7	127.169	C5	C2	H8	116.643
C5	C2	H9	116.643	C5	C3	H10	116.643
C5	C3	H11	116.643	C5	C4	H12	116.643
C5	C4	H13	116.643	H8	C2	H9	111.507
H10	C3	H11	111.507	H12	C4	H13	111.507

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

using model chemistry: mPW1PW91/6-31+G**

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	0.187
2	C	-0.515
3	C	-0.515
4	C	-0.515
5	C	0.187
6	H	0.130
7	H	0.130
8	H	0.152
9	H	0.152
10	H	0.152
11	H	0.152
12	H	0.152
13	H	0.152

<r²>	91.563
(<r²>)^1/2	9.569

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

using model chemistry: mPW1PW91/6-31+G**

States and conformations

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